4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-ol

• ChemBase ID: 242361
• Molecular Formular: C3H5N3OS
• Molecular Mass: 131.1563
• Monoisotopic Mass: 131.0153328
• SMILES: n1(c(nnc1O)S)C
• Canonical SMILES: Oc1nnc(n1C)S
• InChI: InChI=1S/C3H5N3OS/c1-6-2(7)4-5-3(6)8/h1H3,(H,4,7)(H,5,8)
• InChIKey: FDZKDNZAWDUCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 4-methyl-5-sulfanyl-1,2,4-triazol-3-ol
• Synonyms: 5-mercapto-4-methyl-4H-1,2,4-triazol-3-ol

Database IDs

• CAS Number: 22244-61-7
• MDL Number: MFCD00068126
• PubChem SID: 164298271
• PubChem CID: 2454974

CALCULATED PROPERTIES

• Acid pKa: 7.2136793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26812208
• LogD (pH = 7.4): -0.11177793
• Log P: 0.27614206
• Molar Refractivity: 33.063 cm^3
• Polarizability: 11.798902 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.501

Product Information

• Purity: 95%