[ CAS No. 162848-16-0 ] {[proInfo.proName]}

Name: 162848-16-0|4-[1,2,4]Triazol-1-yl-benzoic acid|95%
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Quality Control of [ 162848-16-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 162848-16-0 ]

Product Details of [ 162848-16-0 ]

CAS No. :	162848-16-0	MDL No. :	MFCD02682060
Formula :	C₉H₇N₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOMQQGKCPYKKHQ-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	736531
Synonyms :

Calculated chemistry of [ 162848-16-0 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.32
TPSA :	68.01 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.16 mg/ml ; 0.00614 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.15 mg/ml ; 0.00611 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.22 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Safety of [ 162848-16-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 162848-16-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 162848-16-0 ]

[ 162848-16-0 ] Synthesis Path-Downstream 1~31

1
1-p-tolyl-1.2.4-triazole [ No CAS ]
[ 162848-16-0 ]

Reference： [1]Gazzetta Chimica Italiana,1896,vol. 26 II,p. 422

2
[ 162848-16-0 ]
[ 203521-17-9 ]
1-(6-chloronaphthalene-2-sulfonyl)-4-[4-(1,2,4-triazol-1-yl)benzoyl]piperazine [ No CAS ]

Reference： [1]Patent: US6359134,2002,B1 .Location in patent: Example 50

3
[ 143426-48-6 ]
[ 162848-16-0 ]

Reference： [1]Patent: US6359134,2002,B1 .Location in patent: Referential example 17

4
[ 680569-68-0 ]
[ 162848-16-0 ]
N-[(1S,2R)-2-([(1S)-1-cyano-3-methylbutyl]amino}carbonyl)cyclohexyl]-4-(1H-1,2,4-triazol-1-yl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
63%	With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In DMF (N,N-dimethyl-formamide); at 20℃; for 24h;	To a solution of the amine (157 mg, 0.66 mmol), <strong>[162848-16-0]4-(1H-1,2,4-triazol-1-yl)benzoic acid</strong> (132 mg, 0.69 mmol), EDCI hydrochloride (145 mg, 0.76 mmol), HOBT (106 mg, 0.78 mmol) in 6.0 mL of DMF was added N-methylmorpholine (0.15 mL, 1.36 mmol) and stirred at ambient temperature for 24 h. The reaction mixture was partitioned between 50 mL of water and 50 mL of ethyl acetate. The organic layer was washed with two 50 mL portions of 1N HCl solution, 50 mL of water, dried over sodium sulfate, filtered, concentrated and purified by column chromatography (methanol/methylene chloride, 3:97) to give 170 mg of N-[(1S,2R)-2-([(1S)-1-cyano-3-methylbutyl]amino}carbonyl)cyclohexyl]-4-(1H-1,2,4-triazol-1-yl)benzamide as a white solid. Yield: 63%, MS: 409 (M+H+), mp=156.0-158.9 C.

Reference： [1]Patent: US2004/248949,2004,A1 .Location in patent: Page 42-43

5
[ 548769-49-9 ]
[ 162848-16-0 ]
[ 812639-95-5 ]

Yield	Reaction Conditions	Operation in experiment
1%		At 40 C 1-hydroxybenzotriazole hydrate (0.13 g, 0.99 mmol) and 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (0.19 g, 0.99 mmol) were added to astirred solution of 4-(1/-/-1,2,4 triazol-1yl)benzoic acid (0.16 g, 0.82 mmol) in N,N-dimethylformamide (5 mL). After 30 minutes methyl-phenyl-carbamic acid 5-amino-pyridin-2-yl ester (0.20 g, 0.82 mmol) and A/-ethyldiisopropylamine (0.17 mL, 0.99 mmol) were addedand stirring was continued overnight at 40 C. The solvent was evaporated in vacuo. A smallportion of the crude product (around 100 mg) was purified by preparative HPLC yielding thetitle compound (10 mg. 1% yield) as a white solid.1H NMR (400 MHz, DMSO-c/6): 5- 7.25 (d, 1H), 7.30 (m, 1H), 7.45 (m, 4H), 8.07 (d,2H), 8.18 (d, 2H), 8.28 (dd, 1H), 8.32 (s, 1H), 8.69 (d, 1H), 9.45 (s, 1H), 10.62 (s, 1H); HPLC-MS (Method A): m/z = 415 (M+H)+; Rt = 3.13 min.

Reference： [1]Patent: WO2004/111031,2004,A1 .Location in patent: Page 72

6
[ 162848-16-0 ]
4-(1H-1,2,4-triazol-1-yl)benzoyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	With thionyl chloride; at 110℃; for 2h;	Preparation T. 4-(lH-l,2,4-triazol-l-yl)benzoyl chloride4-(lH-l,2,4-triazol-l-yl)benzoic acid (lOOmg, 0.529 mmol) in sulfurous dichloride (2ml) was refluxed at 110C for 2h. After the excess SOCI2 was removed, the residue was dried in vacuo to give 4-(lH-l,2,4-triazol-l-yl)benzoyl chloride (110 mg, 0.529 mmol, 100 % yield) as a white solid which was used in subsequent reactions without further purification.
	With thionyl chloride;N,N-dimethyl-formamide; In toluene; for 4h;Reflux;	Synthesis of N-[2,6-dibromo-4-(l,l,l,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4- (1H-1,2,4- triazol-l-yl)benzamide (Compound No. 1-78).[0147] Step 1 - 1 : Synthesis of 4-( 1 H- 1 ,2,4-triazol- 1 -yl)benzoyl chloride[0148] 4-(lH-l,2,4-triazol-l-yl)benzoic acid (0.90 g) was suspended in toluene. To the suspension, thionyl chloride (5.7 g) and an catalytic amount of N,N-dimethylformamide (2 to 3 drops) were added and the mixture was refluxed under heating for 4 hours. After adjusting the reaction solution to room temperature, the solvent was distilled off under reduced pressure to obtain4-(lH-l,2,4-triazol-l-yl)-benzoyl chloride as a crude product (0.95 g). Without further purification, the crude product was used for the next reaction.

Reference： [1]Patent: WO2012/33736,2012,A1 .Location in patent: Page/Page column 53
[2]Patent: WO2011/18170,2011,A2 .Location in patent: Page/Page column 52

7
[ 162848-16-0 ]
[ 1267504-45-9 ]

Reference： [1]Patent: WO2011/18170,2011,A2

8
[ 162848-16-0 ]
3-aminomethyl-N-(2-methyl-1,2,3,4-tetrahydro-isoquinolin-7-yl)-benzamide dihydrochloride [ No CAS ]
[ 1354554-87-2 ]

Yield	Reaction Conditions	Operation in experiment
		Example 5: Synthesis of 4-[l,2,4]triazol-l-yl-benzoic acid 3-(2-methyl-l,2,3,4- tetrahydro-isoquinolin-7-ylcarbamoyl)-benzylamide (Cpd 178, Table 1); Dissolve 4-[l,2,4]triazol-l-yl-benzoic acid (29 mg, 0.15 mmol) and CDI (Nu,Nu'- carbonyldiimidazole) (25 mg, 0.15 mmol) in DMF (2 mL) and stir the mixture for 1 h. To this add 3-aminomethyl-N-(2-methyl-l,2,3,4-tetrahydro-isoquinolin-7-yl)-benzamide dihydrochloride (50 mg, 0.14 mmol) and triethylamine (0.095 mL, 0.68 mmol) and stir the mixture overnight. Dilute the mixture with water (1 mL) and trifluoroacetic acid (0.2 mL) and purify by prep-HPLC (5 -70 , CH3CN/H20) to give the desired product 4- [l,2,4]triazol-l-yl-benzoic acid 3-(2-methyl-l,2,3,4-tetrahydro-isoquinolin-7- ylcarbamoyl)-benzylamide (51 mg, 0.086 mmol). MS, electrospray 467.4 (M+H), rt 1.05 min.

Reference： [1]Patent: WO2012/6203,2012,A1 .Location in patent: Page/Page column 102-103

9
[ 67-56-1 ]
[ 162848-16-0 ]
[ 80937-33-3 ]
[ 818-08-6 ]
[ 1353548-26-1 ]

Reference： [1]Polyhedron,2012,vol. 31,p. 738 - 747

10
[ 67-56-1 ]
[ 162848-16-0 ]
[ 76-87-9 ]
[ 1353548-23-8 ]

Reference： [1]Polyhedron,2012,vol. 31,p. 738 - 747

11
[ 162848-16-0 ]
(S)-N₆-(2-((1R,4S)-4-aminocyclohexyl)ethyl)-N₆-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine tri(trifluoroacetate) [ No CAS ]
C₂₇H₃₇N₇OS [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5612 - 5617

12
[ 288-88-0 ]
[ 451-46-7 ]
[ 162848-16-0 ]

Yield	Reaction Conditions	Operation in experiment
		Intermediate 474-( 1 H-1 ,2,4-triazol-1 -yl)-benzoic acidTo a solution of ethyl 4-fluoro-benzoate (1 .68 g) in N-methyl-pyrrolidinone (10 mL) is added 1 ,2,4-triazole (2.5 g) and K2CO3 (1 .5 g) and the mixture is heated at 190 C in a microwave oven for 30 min. After cooling to room temperature, the mixture is acidified with 2 M aqueous HCI and the precipitate is filtered off, washed with a small amount of water and methanol/dichloromethane and dried by suction to give the acid.
		To a solution of ethyl 4-fluoro-benzoate (1.68 g) in N-methyl-pyrrolidinone (10 mL) is added 1,2,4-triazole (2.5 g) and K2CO3 (1.5 g) and the mixture is heated at 190 C. in a microwave oven for 30 min. After cooling to room temperature, the mixture is acidified with 2 M aqueous HCl and the precipitate is filtered off, washed with a small amount of water and methanol/dichloromethane and dried by suction to give the acid.

Reference： [1]Patent: WO2012/123449,2012,A1 .Location in patent: Page/Page column 85
[2]Patent: US2013/65906,2013,A1 .Location in patent: Paragraph 0353; 0354

13
zinc(II) nitrate hexahydrate [ No CAS ]
[ 162848-16-0 ]
[ 7732-18-5 ]
Zn⁽²⁺⁾*2C₉H₆N₃O₂^(1-)*4H₂O [ No CAS ]

Reference： [1]Crystal Growth and Design,2012,vol. 12,p. 4663 - 4668

14
[ 459-57-4 ]
[ 162848-16-0 ]

Reference： [1]Crystal Growth and Design,2012,vol. 12,p. 4663 - 4668

15
[ 27996-86-7 ]
[ 162848-16-0 ]

Reference： [1]Crystal Growth and Design,2012,vol. 12,p. 4663 - 4668
[2]Asian Journal of Chemistry,2014,vol. 26,p. 257 - 260

16
zinc(II) nitrate hexahydrate [ No CAS ]
[ 162848-16-0 ]
[Zn(1-(4-carboxyphenyl)-1,2,4-triazole)₂]_n [ No CAS ]

Reference： [1]Crystal Growth and Design,2012,vol. 12,p. 4663 - 4668

17
[ 162848-16-0 ]
[ 1500076-35-6 ]
[ 1500076-46-9 ]

Reference： [1]ChemMedChem,2013,vol. 8,p. 1104 - 1116

18
[ 162848-16-0 ]
[ 7646-85-7 ]
[Zn(1-(4-carboxyphenyl)-1,2,4-triazole)₂]_n [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%	In N,N-dimethyl-formamide; at 150℃; for 72h;Autoclave;	A mixture of MIICl2 (0.25mmol) (M=Zn(1), Cd(2)), ligand Hcpt (0.5mmol), and DMF (10mL) was heated at room temperature to 150C for three days in a 25mL Teflonlined stainless-steel autoclave and was then cooled to room temperature at 5C/h-1 to obtain corresponding colorless block crystals 1-2 (yield: 53% for 1 and 49% for 2 based on MII). Anal.Calcd for 1 C18H12N6O4Zn (441.71): C, 48.90; H, 2.72; N, 19.02%. Found: C, 48.86; H, 2.75; N, 19.07%. IR frequencies (KBr, cm-1): 3443 (w), 3131 (w), 1682 (s), 1608 (s), 1568 (m), 1542 (m), 1504 (m), 1492 (m), 1462 (w), 1427 (w), 1384 (s), 1297 (s), 1219 (m), 1142 (s), 1045 (s), 1068 (m), 1002 (w), 975 (m), 955 (m), 860 (m), 809 (w), 771 (m), 690 (w), 670 (m), 638 (w), 559 (w), 538 (w), 516 (w). Anal.Calcd for 2 C24H26O6N8Cd (634.94): C, 45.36; H, 4.09; N, 17.64%. Found: C, 45.35; H, 4.11; N, 17.69%. IR frequencies (KBr, cm-1): 3425(mb), 2918(w), 1683(m), 1650(m), 1607(s), 1523(s), 1476(m), 1412(m), 1385(s), 1265(s), 1203(m), 1181(w), 1062(w), 858(m), 784(m), 722(w), 653(w), 619(w), 535(w), 524(w).

Reference： [1]Inorganic Chemistry Communications,2014,vol. 39,p. 70 - 74

19
[ 162848-16-0 ]
[ 68-12-2 ]
[ 10108-64-2 ]
[Cd(1-(4-carboxyphenyl)-1,2,4-triazole)₂]·2DMF}_n [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49%	at 150℃; for 72h;Autoclave;	A mixture of MIICl2 (0.25mmol) (M=Zn(1), Cd(2)), ligand Hcpt (0.5mmol), and DMF (10mL) was heated at room temperature to 150C for three days in a 25mL Teflonlined stainless-steel autoclave and was then cooled to room temperature at 5C/h-1 to obtain corresponding colorless block crystals 1-2 (yield: 53% for 1 and 49% for 2 based on MII). Anal.Calcd for 1 C18H12N6O4Zn (441.71): C, 48.90; H, 2.72; N, 19.02%. Found: C, 48.86; H, 2.75; N, 19.07%. IR frequencies (KBr, cm-1): 3443 (w), 3131 (w), 1682 (s), 1608 (s), 1568 (m), 1542 (m), 1504 (m), 1492 (m), 1462 (w), 1427 (w), 1384 (s), 1297 (s), 1219 (m), 1142 (s), 1045 (s), 1068 (m), 1002 (w), 975 (m), 955 (m), 860 (m), 809 (w), 771 (m), 690 (w), 670 (m), 638 (w), 559 (w), 538 (w), 516 (w). Anal.Calcd for 2 C24H26O6N8Cd (634.94): C, 45.36; H, 4.09; N, 17.64%. Found: C, 45.35; H, 4.11; N, 17.69%. IR frequencies (KBr, cm-1): 3425(mb), 2918(w), 1683(m), 1650(m), 1607(s), 1523(s), 1476(m), 1412(m), 1385(s), 1265(s), 1203(m), 1181(w), 1062(w), 858(m), 784(m), 722(w), 653(w), 619(w), 535(w), 524(w).

Reference： [1]Inorganic Chemistry Communications,2014,vol. 39,p. 70 - 74

20
[ 162848-16-0 ]
[ 6156-78-1 ]
Mn(4-(1H-1,2,4-triazol-1-yl)benzoic acid(-H))2*4H₂O [ No CAS ]

Reference： [1]Asian Journal of Chemistry,2014,vol. 26,p. 257 - 260

21
[ 162848-16-0 ]
copper(II) nitrate [ No CAS ]
[ 68-12-2 ]
[Cu(4-(1H-1,2,4-triazol-1-yl)benzoate)₂](DMF) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 10906 - 10909

22
[ 162848-16-0 ]
cadmium(II) nitrate tetrhydrate [ No CAS ]
[ 68-12-2 ]
C₉H₆N₃O₂^(1-)*Cd⁽²⁺⁾*CHO₂^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%	at 100℃; for 72h;Autoclave;	General procedure: The ligand <strong>[162848-16-0]4-Htba</strong> (0.1 mmol) was dissolved in DMF (5 mL), to which a DMF solution (5 mL) of Cd(NO3)2·4H2O (0.1 mmol) was added with stirring for ca. 30 min. Then, the solution was sealed in a Teflon-linear autoclave and heated at 100 C for 3 days, after cooling to room temperature at a rate of 10 C/h, colorless blockc rystals of complex 1 were obtained in 58% yield (20.0 mg). Anal. Calcd for C10H7CdN3O4: C, 34.75; H, 2.04; N, 12.16%. Found: C, 34.71; H, 2.06; N, 12.14%. IR (KBr, cm-1): 1606vs, 1575vs, 1542vs, 1449m, 1410vs, 1368s, 1337s, 1303s, 1281s, 1229m, 1149m, 1051m, 994w, 975m, 873w, 854m, 812w, 781m, 724w, 698w, 669w, 646w, 541w. The same synthetic procedure as that for 1 was used except that Cd(NO3)2·4H2O was replaced by Pb(NO3)2 (0.1 mmol), forming colorless block crystals of 2 in 54% yield (23.8 mg). Anal. Calcd for C10H7PbN3O4: C, 27.27; H, 1.60; N, 9.54%. Found: C, 27.22; H, 1.64; N, 9.49%. IR (KBr, cm-1): 1603s, 1557vs, 1383vs, 1340s, 1305m, 1277m, 1222m, 1143w, 1050w, 964w, 848w, 782m, 719w, 696w, 666w, 641w, 541w.
56%	In water; acetonitrile; at 85℃; for 72h;High pressure;	A mixture of Cd(NO3)2·4H2O (0.0308g, 0.1mmol), Hcpt (0.0189g, 0.1mmol) and DMF/CH3CN/H2O (8mL, 6:1:1, v/v/v) was placed in a tightly capped 20mL vial under ultrasonic irradiation to produce a clear solution, which was then heated at 85C for 3days and cooled to room temperature at a rate of 10Ch-1. Colorless block shaped crystal of 1 were collected in 56% yield (based on Cd). The resulting crystals were rinsed with DMF three times and then dried at room temperature. Elemental analysis for C10H7CdN3O4 (Mr=345.60) (1): calcd: C 34.75, H 2.04, N 12.16%; found: C 34.68, H 2.09, N 12.47%. The phase purity of the bulk crystals was proved by their powder X-ray diffraction (PXRD) pattern (Fig. S1).

Reference： [1]Inorganic Chemistry Communications,2014,vol. 48,p. 94 - 98
[2]Journal of Molecular Structure,2015,vol. 1081,p. 362 - 365

23
lead(II) nitrate [ No CAS ]
[ 162848-16-0 ]
[ 68-12-2 ]
C₉H₆N₃O₂^(1-)*Pb⁽²⁺⁾*CHO₂^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
54%	at 100℃; for 72h;Autoclave;	General procedure: The ligand <strong>[162848-16-0]4-Htba</strong> (0.1 mmol) was dissolved in DMF (5 mL), to which a DMF solution (5 mL) of Cd(NO3)2·4H2O (0.1 mmol) was added with stirring for ca. 30 min. Then, the solution was sealed in a Teflon-linear autoclave and heated at 100 C for 3 days, after cooling to room temperature at a rate of 10 C/h, colorless blockc rystals of complex 1 were obtained in 58% yield (20.0 mg). Anal. Calcd for C10H7CdN3O4: C, 34.75; H, 2.04; N, 12.16%. Found: C, 34.71; H, 2.06; N, 12.14%. IR (KBr, cm-1): 1606vs, 1575vs, 1542vs, 1449m, 1410vs, 1368s, 1337s, 1303s, 1281s, 1229m, 1149m, 1051m, 994w, 975m, 873w, 854m, 812w, 781m, 724w, 698w, 669w, 646w, 541w. The same synthetic procedure as that for 1 was used except that Cd(NO3)2·4H2O was replaced by Pb(NO3)2 (0.1 mmol), forming colorless block crystals of 2 in 54% yield (23.8 mg). Anal. Calcd for C10H7PbN3O4: C, 27.27; H, 1.60; N, 9.54%. Found: C, 27.22; H, 1.64; N, 9.49%. IR (KBr, cm-1): 1603s, 1557vs, 1383vs, 1340s, 1305m, 1277m, 1222m, 1143w, 1050w, 964w, 848w, 782m, 719w, 696w, 666w, 641w, 541w.

Reference： [1]Inorganic Chemistry Communications,2014,vol. 48,p. 94 - 98

24
[ 162848-16-0 ]
aqueous cadmium chloride [ No CAS ]
[ 7732-18-5 ]
[ 68-12-2 ]
3C₉H₆N₃O₂^(1-)*2Cd⁽²⁺⁾*Cl^(1-)*0.5C₃H₇NO*H₂O [ No CAS ]

Reference： [1]CrystEngComm,2015,vol. 17,p. 4787 - 4792

25
copper(II) nitrate trihydrate [ No CAS ]
[ 162848-16-0 ]
[ 7732-18-5 ]
[Cu(4-(1H-1,2,4-triazol-1-yl)benzoate)₂(water)₄] [ No CAS ]

Reference： [1]Dalton Transactions,2015,vol. 44,p. 19796 - 19799

26
[ 162848-16-0 ]
[ 1314886-98-0 ]
N-((4-(4-phenylthiazol-2-yl)tetrahydro-2H-pyran-4-yl)methyl)-4-(1H-1,2,4-triazol-1-yl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51%		General procedure: To a solution of benzoic acid derivative (0.50 mmol, 1 equiv.) in CH2Cl2 (7.5 mL) cooled in an ice-bath, Et3N (1.50 mmol, 3 equiv.) and TBTU (0.65 mmol, 1.3 equiv.) were added. After 10 min, the corresponding amine (0.50 mmol, 1 equiv.) was added, and the reaction mixture was left to react for 1 h at room temperature. The reaction mixture was diluted with CH2Cl2 (30 mL) and the organic phase was washed with 1 M aqueous HCl (3 15 mL), saturated aqueous solution of NaHCO3 (3 15 mL), and brine (30 mL), and dried over Na2SO4. The solvent was evaporated under reduced pressure.

Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 112,p. 252 - 257

27
[ 25699-89-2 ]
[ 162848-16-0 ]

Reference： [1]Journal of Materials Chemistry A,2017,vol. 5,p. 535 - 543

28
[ 162848-16-0 ]
cobalt(II) benzoate [ No CAS ]

Reference： [1]Structural Chemistry,2018,vol. 29,p. 1013 - 1023

29
[ 162848-16-0 ]
[Co*2(4-(1H-1,2,4-triazol-1-yl)benzoate)] [ No CAS ]

Reference： [1]Structural Chemistry,2018,vol. 29,p. 1013 - 1023

30
cobalt(II) nitrate hexahydrate [ No CAS ]
[ 162848-16-0 ]
[Co(4-(1H-1,2,4-triazol-1-yl)benzoate)2(H₂O)4] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%		A mixture of Co(NO3)2·6H2O (29 mg, 0.1 mmol) and <strong>[162848-16-0]4-Htba</strong>(19mg, 0.1mmol) in 8 mL mixed solvent (DMF 2 mL, CH3OH4 mL, H2O 2 mL) was firstly stirred at room temperature for 15 min; then, the mixed solution was sealed into a pressure glassbottle (15 mL) equipped with a Teflon lid and heated at 100 C for 48 h. Pink block crystals of complex 4 were obtained (yield73%, based on ligand). Anal. Calcd. (%) for C18H20N6O8Co: C,42.61; H, 3.97; N, 16.57. Found (%): C, 42.58; H, 3.92; N,16.50. IR (KBr, cm-1): 3400(br, m), 3117(m), 1531(s),1387(s), 1150(m), 978(m), 785(m), 673(w), 509(w).

Reference： [1]Structural Chemistry,2018,vol. 29,p. 1013 - 1023

31
[ 553-26-4 ]
[ 162848-16-0 ]
cadmium(II) nitrate tetrhydrate [ No CAS ]
[ 68-12-2 ]
1.5Cd⁽²⁺⁾*C₁₀H₈N₂*NO₃^(1-)*2C₃H₇NO*2H₂O*2C₉H₆N₃O₂^(1-) [ No CAS ]

Reference： [1]Inorganic Chemistry,2020,vol. 59,p. 3012 - 3025

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[ 162848-16-0 ] Synthesis Path-Downstream 1~31

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