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 184.07489 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
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
Technical Specifications
| Molecular Formula | C10H8N4 |
| Molecular Weight | 184.07489 g/mol |
| XLogP | 0.6 |
| Topological Polar Surface Area (TPSA) | 54.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 184.07489 Da |
| Heavy Atoms | 14 |
| Complexity | 224.0 |
| SMILES | C1=CC(=CC=C1CN2C=NC=N2)C#N |
| InChIKey | HQLYWHSJALKYOV-UHFFFAOYSA-N |
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 0.6 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
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 184.07489 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 CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile?
Yes, CoreyChem 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.