4-(3-aminophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 244389
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnc1C)S)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1c(C)nnc1S
• InChI: InChI=1S/C9H10N4S/c1-6-11-12-9(14)13(6)8-4-2-3-7(10)5-8/h2-5H,10H2,1H3,(H,12,14)
• InChIKey: YODJCLWRQOQRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-aminophenyl)-5-methyl-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-aminophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD22741206
• PubChem SID: 164300299
• PubChem CID: 71757493

CALCULATED PROPERTIES

• Acid pKa: 8.016435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39975497
• LogD (pH = 7.4): 0.3451997
• Log P: 0.4368
• Molar Refractivity: 70.8468 cm^3
• Polarizability: 22.502142 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%