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

• ChemBase ID: 57251
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: n1nc(n(c1c1cc(cc(c1)OC)OC)N)S
• Canonical SMILES: COc1cc(cc(c1)OC)c1nnc(n1N)S
• InChI: InChI=1S/C10H12N4O2S/c1-15-7-3-6(4-8(5-7)16-2)9-12-13-10(17)14(9)11/h3-5H,11H2,1-2H3,(H,13,17)
• InChIKey: FTJYAFXKNKTZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(3,5-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(3,5-dimethoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(3,5-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 750624-63-6
• MDL Number: MFCD06337047
• PubChem SID: 162062014
• PubChem CID: 2120342

CALCULATED PROPERTIES

• Acid pKa: 7.578573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41209108
• LogD (pH = 7.4): 0.20540887
• Log P: 0.41561002
• Molar Refractivity: 80.6349 cm^3
• Polarizability: 25.788776 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.935

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%