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

• ChemBase ID: 58931
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: n1nc(n(c1c1ccc(cc1)OC)N)S
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1N)S
• InChI: InChI=1S/C9H10N4OS/c1-14-7-4-2-6(3-5-7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
• InChIKey: WNMOXHUUEHEKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36209-49-1
• MDL Number: MFCD00269385
• PubChem SID: 162063694
• PubChem CID: 2735356

CALCULATED PROPERTIES

• Acid pKa: 7.683197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5704983
• LogD (pH = 7.4): 0.39956078
• Log P: 0.5732813
• Molar Refractivity: 74.1717 cm^3
• Polarizability: 23.250938 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.162
• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%