4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
TL;DR: 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile (CAS 112809-25-3) is a chemical compound with molecular formula C10H8N4 and molecular weight 184.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,2,4-triazol-1-ylmethyl)benzonitrile
Also Known As: 4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile, Letrozole Impurity C, Letrozole Impurity 4, 4-(1,2,4-triazol-1-ylmethyl)benzonitrile, 4-((1H-1,2,4-triazol-1-yl)methyl)benzonitrile
| Molecular Formula | C10H8N4 |
|---|---|
| Molecular Weight | 184.07 g/mol |
| LogP | 1.19808 |
| Topological Polar Surface Area | 54.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 184.07489 |
| Heavy Atoms | 14 |
| Complexity | 435.97427 |
Chemical Identifiers
| CAS Number | 112809-25-3 |
|---|---|
| SMILES | C1=CC(=CC=C1CN2C=NC=N2)C#N |
Product Overview
4-(1,2,4-Triazol-1-ylmethyl)benzonitrile (CAS 112809-25-3), with molecular formula C10H8N4 and molecular weight 184.07 g/mol. IUPAC: 4-(1,2,4-triazol-1-ylmethyl)benzonitrile.
Chemical Property Profile of 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
Property Insights of 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
The XLogP value of 1.19808 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile. With a topological polar surface area (TPSA) of 54.5 Ų, 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile has 0 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 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile?
The CAS number of 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile is 112809-25-3.
What is the molecular formula of 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile?
The molecular formula of 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile is C10H8N4.
What is the molecular weight of 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile?
The molecular weight of 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile is 184.07 g/mol.
Where can I buy 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile?
You can request a quote for 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.