4-amino-3-(4-chlorophenyl)-1H-1,2,4$l^{4}-triazole-5-thiol

• ChemBase ID: 79124
• Molecular Formular: C8H8ClN4S
• Molecular Mass: 227.69392
• Monoisotopic Mass: 227.01581996
• SMILES: n1c(c2ccc(cc2)Cl)n(c([nH]1)S)N
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(n1N)S
• InChI: InChI=1S/C8H8ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H2,11,12,14)
• InChIKey: KHVCSHSVBRTJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(4-chlorophenyl)-1H-1,2,4$l^{4}-triazole-5-thiol
• IUPAC Traditional name: 4-amino-5-(4-chlorophenyl)-2H-1,2,4$l^{4}-triazole-3-thiol
• Synonyms: 4-Amino-3-(4-chlorophenyl)-5-mercapto-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD00269263
• PubChem SID: 162043887
• PubChem CID: 2735303

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 73.2028 cm^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false