4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71870
• Molecular Formular: C8H7ClN4S
• Molecular Mass: 226.68598
• Monoisotopic Mass: 226.00799492
• SMILES: n1(c(nnc1c1ccc(cc1)Cl)S)N
• Canonical SMILES: Clc1ccc(cc1)c1nnc(n1N)S
• InChI: InChI=1S/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
• InChIKey: OBKJAIJYUZQJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(4-chlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol; 4-Amino-5-(4-chloro-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 68468-95-1
• MDL Number: MFCD00269263
• PubChem SID: 162037217
• PubChem CID: 689061

CALCULATED PROPERTIES

• Acid pKa: 7.2922034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3282596
• LogD (pH = 7.4): 0.99710816
• Log P: 1.3349972
• Molar Refractivity: 72.5133 cm^3
• Polarizability: 22.615267 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.798
• Hydrophobicity(logP): 2.521

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 93%; 95%