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

• ChemBase ID: 71855
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: n1(c(nnc1c1cc(c(cc1)OC)OC)S)N
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(n1N)S
• InChI: InChI=1S/C10H12N4O2S/c1-15-7-4-3-6(5-8(7)16-2)9-12-13-10(17)14(9)11/h3-5H,11H2,1-2H3,(H,13,17)
• InChIKey: UVDXESRWIPPBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 125866-62-8
• MDL Number: MFCD01166530
• PubChem SID: 162037211
• PubChem CID: 854615

CALCULATED PROPERTIES

• Acid pKa: 7.571039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4120272
• LogD (pH = 7.4): 0.20257397
• Log P: 0.41561002
• Molar Refractivity: 80.6349 cm^3
• Polarizability: 25.786978 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.585

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%