(3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone
TL;DR: (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone (CAS 587006-85-7) is a chemical compound with molecular formula C10H9N5O3 and molecular weight 247.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone
Also Known As: KSC-11-212-13, (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone, (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone, 4-(3-methyl-4-nitrobenzoyl)-4H-1,2,4-triazol-3-amine
| Molecular Formula | C10H9N5O3 |
|---|---|
| Molecular Weight | 247.07 g/mol |
| LogP | 0.76542 |
| Topological Polar Surface Area | 116.94 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 247.07054 |
| Heavy Atoms | 18 |
| Complexity | 634.1934 |
Chemical Identifiers
| CAS Number | 587006-85-7 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)C(=O)N2C=NN=C2N)[N+](=O)[O-] |
Product Overview
(3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone (CAS 587006-85-7), with molecular formula C10H9N5O3 and molecular weight 247.07 g/mol. IUPAC: (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone.
Chemical Property Profile of (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone
Property Insights of (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone
The XLogP value of 0.76542 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone. The TPSA of 116.94 Ų falls within the moderate polarity range, balancing permeability and solubility for (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone. Following Lipinski's Rule of Five, (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone has 1 hydrogen bond donor(s) and 6 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-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone?
The CAS number of (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone is 587006-85-7.
What is the molecular formula of (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone?
The molecular formula of (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone is C10H9N5O3.
What is the molecular weight of (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone?
The molecular weight of (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone is 247.07 g/mol.
Where can I buy (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone?
You can request a quote for (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone?
Yes, KEHONG BIO provides custom synthesis services for (3-amino-4H-1,2,4-triazol-4-yl)(3-methyl-4-nitrophenyl)methanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.