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CAS No. : | 138624-97-2 | MDL No. : | MFCD13191550 |
Formula : | C10H9N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NECVCOZCCWXGLH-UHFFFAOYSA-N |
M.W : | 203.20 | Pubchem ID : | 15707919 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.73 |
TPSA : | 68.01 Ų |
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) : | -6.5 cm/s |
Log Po/w (iLOGP) : | 1.23 |
Log Po/w (XLOGP3) : | 1.46 |
Log Po/w (WLOGP) : | 1.02 |
Log Po/w (MLOGP) : | 1.02 |
Log Po/w (SILICOS-IT) : | 0.68 |
Consensus Log Po/w : | 1.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.36 |
Solubility : | 0.878 mg/ml ; 0.00432 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.49 |
Solubility : | 0.651 mg/ml ; 0.0032 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.34 |
Solubility : | 0.931 mg/ml ; 0.00458 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.84 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | Stage #1: With sodium hydroxide; water In ethanol for 16 h; Heating / reflux Stage #2: With hydrogenchloride In water |
To 1.2 g (6 mmol) of 1-benzyl-1H-[1,2,4]triazole-3-carboxylic acid ethyl ester in 10 ml of EtOH was added 1.4 ml (8 mmol) of 6 M sodium hydroxide solution. The mixture was stirred for 16 h after which time it was concentrated; then, 1 M hydrochloric acid solution was added and the resulting precipitate filtered affording 1.1 g (99percent) of the title compound. MS: 204.1 (MH+). |
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