1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-
TL;DR: 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl- (CAS 69820-63-9) is a chemical compound with molecular formula C15H18N4 and molecular weight 254.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
Also Known As: 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-, 2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile, 2-phenyl-2-[1,2,4]triazol-1-ylmethyl-hexanenitrile, 2-Phenyl-2-(1h-1,2,4-triazol-1-ylmethyl)hexanenitrile, 3-(5-butyl-3-phenyl-1,2,4-triazol-1-yl)propanenitrile
| Molecular Formula | C15H18N4 |
|---|---|
| Molecular Weight | 254.15 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 54.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 254.15315 |
| Heavy Atoms | 19 |
| Complexity | 315.0 |
Chemical Identifiers
| CAS Number | 69820-63-9 |
|---|---|
| SMILES | CCCCC(CN1C=NC=N1)(C#N)C2=CC=CC=C2 |
| InChIKey | WSBXOYCTBXULGP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl- (CAS 69820-63-9), with molecular formula C15H18N4 and molecular weight 254.15 g/mol. IUPAC: 2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile.
Chemical Property Profile of 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-
Property Insights of 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-. With a topological polar surface area (TPSA) of 54.5 Ų, 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl- 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 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-?
The CAS number of 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl- is 69820-63-9.
What is the molecular formula of 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-?
The molecular formula of 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl- is C15H18N4.
What is the molecular weight of 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-?
The molecular weight of 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl- is 254.15 g/mol.
Where can I buy 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-?
You can request a quote for 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl-?
Yes, KEHONG BIO provides custom synthesis services for 1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-phenyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.