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Chemistry
Heterocyclic Building Blocks
Triazoles
4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole
Methyl 2-((5-amino-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Triazoles
Aryls Amines Esters Sulfides Benzene Compounds
4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole

[ CAS No. 878671-98-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 878671-98-8
Chemical Structure| 878671-98-8
Structure of 878671-98-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 878671-98-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 878671-98-8 ]

Product Details of [ 878671-98-8 ]

CAS No. :878671-98-8 MDL No. :MFCD22580360
Formula : C18H18N4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :CNGKUBCPRFRNDC-UHFFFAOYSA-N
M.W : 354.43 Pubchem ID :59763691
Synonyms :

Calculated chemistry of [ 878671-98-8 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.28
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 98.36
TPSA : 108.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.05
Log Po/w (XLOGP3) : 3.66
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 3.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.39
Solubility : 0.0144 mg/ml ; 0.0000406 mol/l
Class : Moderately soluble
Log S (Ali) : -5.62
Solubility : 0.000842 mg/ml ; 0.00000238 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.02
Solubility : 0.00338 mg/ml ; 0.00000955 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.0

Safety of [ 878671-98-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Tags: 878671-98-8 synthesis path| 878671-98-8 SDS| 878671-98-8 COA| 878671-98-8 purity| 878671-98-8 application| 878671-98-8 NMR| 878671-98-8 COA| 878671-98-8 structure

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Chemistry
Heterocyclic Building Blocks
Triazoles
4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole
Chemistry
Organic Building Blocks
Benzene Compounds
4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole
Chemistry
Organic Building Blocks
Aryls
Chemistry
Organic Building Blocks
Amines
Chemistry
Organic Building Blocks
Esters
Chemistry
Organic Building Blocks
Sulfides
Historical Records

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[ 878671-98-8 ]

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