![3-[(1H-1,2,4-triazol-1-yl)methyl]aniline structure](/static/products/535/53531-68-3.png)
3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
TL;DR: 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline (CAS 53531-68-3) is a chemical compound with molecular formula C9H10N4 and molecular weight 174.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,2,4-triazol-1-ylmethyl)aniline
Also Known As: 3-(1H-1,2,4-triazol-1-ylmethyl)aniline, 3-(1,2,4-triazol-1-ylmethyl)aniline, 3-[(1H-1,2,4-Triazol-1-yl)methyl]aniline, 3-[(1,2,4-Triazol-1-yl)methyl]aniline, 3-[1,2,4]Triazol-1-ylmethyl-phenylamine
| Molecular Formula | C9H10N4 |
|---|---|
| Molecular Weight | 174.09 g/mol |
| LogP | 0.9086 |
| Topological Polar Surface Area | 56.73 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 174.09055 |
| Heavy Atoms | 13 |
| Complexity | 380.27304 |
Chemical Identifiers
| CAS Number | 53531-68-3 |
|---|---|
| SMILES | C1=CC(=CC(=C1)N)CN2C=NC=N2 |
Product Overview
3-[(1H-1,2,4-triazol-1-yl)methyl]aniline (CAS 53531-68-3), with molecular formula C9H10N4 and molecular weight 174.09 g/mol. IUPAC: 3-(1,2,4-triazol-1-ylmethyl)aniline.
Chemical Property Profile of 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
Property Insights of 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
The XLogP value of 0.9086 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline. With a topological polar surface area (TPSA) of 56.73 Ų, 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline 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-[(1H-1,2,4-triazol-1-yl)methyl]aniline?
The CAS number of 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline is 53531-68-3.
What is the molecular formula of 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline?
The molecular formula of 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline is C9H10N4.
What is the molecular weight of 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline?
The molecular weight of 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline is 174.09 g/mol.
Where can I buy 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline?
You can request a quote for 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline?
Yes, KEHONG BIO provides custom synthesis services for 3-[(1H-1,2,4-triazol-1-yl)methyl]aniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.