ChemDiv3_005400
TL;DR: ChemDiv3_005400 (CAS 512810-84-3) is a chemical compound with molecular formula C13H12ClN5S and molecular weight 305.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Also Known As: ChemDiv3_005400, IDI1_023310, 5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol, 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
| Molecular Formula | C13H12ClN5S |
|---|---|
| Molecular Weight | 305.05 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 77.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 305.0502 |
| Heavy Atoms | 20 |
| Complexity | 421.0 |
Chemical Identifiers
| CAS Number | 512810-84-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)N2C(=NNC2=S)C3=NN(C=C3Cl)C |
| InChIKey | GZRHKRSDLSOQRG-UHFFFAOYSA-N |
Product Overview
ChemDiv3_005400 (CAS 512810-84-3), with molecular formula C13H12ClN5S and molecular weight 305.05 g/mol. IUPAC: 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of ChemDiv3_005400
Property Insights of ChemDiv3_005400
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv3_005400. The TPSA of 77.5 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_005400. Following Lipinski's Rule of Five, ChemDiv3_005400 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 ChemDiv3_005400?
The CAS number of ChemDiv3_005400 is 512810-84-3.
What is the molecular formula of ChemDiv3_005400?
The molecular formula of ChemDiv3_005400 is C13H12ClN5S.
What is the molecular weight of ChemDiv3_005400?
The molecular weight of ChemDiv3_005400 is 305.05 g/mol.
Where can I buy ChemDiv3_005400?
You can request a quote for ChemDiv3_005400 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_005400?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_005400 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.