(3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile
TL;DR: (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile (CAS 57723-86-1) is a chemical compound with molecular formula C11H10N4 and molecular weight 198.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(5-benzyl-1H-1,2,4-triazol-3-yl)acetonitrile
Also Known As: (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile, 2-(5-benzyl-1H-1,2,4-triazol-3-yl)acetonitrile, 5-Benzyl-3-cyanmethyl-1.2.4-triazol, NCI60_028417, (5-Benzyl-1H-1,2,4-triazol-3-yl)acetonitrile
| Molecular Formula | C11H10N4 |
|---|---|
| Molecular Weight | 198.09 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 65.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 198.09055 |
| Heavy Atoms | 15 |
| Complexity | 238.0 |
Chemical Identifiers
| CAS Number | 57723-86-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)CC2=NC(=NN2)CC#N |
| InChIKey | HJLWPRWMFQIXJX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile (CAS 57723-86-1), with molecular formula C11H10N4 and molecular weight 198.09 g/mol. IUPAC: 2-(5-benzyl-1H-1,2,4-triazol-3-yl)acetonitrile.
Chemical Property Profile of (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile
Property Insights of (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile. The TPSA of 65.4 Ų falls within the moderate polarity range, balancing permeability and solubility for (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile. Following Lipinski's Rule of Five, (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile?
The CAS number of (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile is 57723-86-1.
What is the molecular formula of (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile?
The molecular formula of (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile is C11H10N4.
What is the molecular weight of (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile?
The molecular weight of (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile is 198.09 g/mol.
Where can I buy (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile?
You can request a quote for (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for (3-Benzyl-1H-1,2,4-triazol-5-yl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.