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

• ChemBase ID: 232021
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: c1(n(c(nn1)S)N)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1nnc(n1N)S)C
• InChI: InChI=1S/C10H12N4OS/c1-6-3-4-8(15-2)7(5-6)9-12-13-10(16)14(9)11/h3-5H,11H2,1-2H3,(H,13,16)
• InChIKey: ZXZXHYUSXYAVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03987285
• PubChem SID: 164287931
• PubChem CID: 2393251

CALCULATED PROPERTIES

• Acid pKa: 7.8117814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0846279
• LogD (pH = 7.4): 0.95074487
• Log P: 1.0867027
• Molar Refractivity: 79.2129 cm^3
• Polarizability: 25.02016 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%