5-amino-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 254999
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: n1(c(nnc1N)S)C
• Canonical SMILES: Nc1nnc(n1C)S
• InChI: InChI=1S/C3H6N4S/c1-7-2(4)5-6-3(7)8/h1H3,(H2,4,5)(H,6,8)
• InChIKey: FMOWTLWMBHFCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971375
• PubChem SID: 164310909
• PubChem CID: 4044446

CALCULATED PROPERTIES

• Acid pKa: 7.685955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2525333
• LogD (pH = 7.4): -0.42205238
• Log P: -0.24921857
• Molar Refractivity: 35.7825 cm^3
• Polarizability: 12.283362 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): -0.142

Product Information

• Purity: 95%