(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 285683
• Molecular Formular: C4H7N3OS
• Molecular Mass: 145.18288
• Monoisotopic Mass: 145.03098286
• SMILES: n1(c(nnc1CO)S)C
• Canonical SMILES: Cn1c(CO)nnc1S
• InChI: InChI=1S/C4H7N3OS/c1-7-3(2-8)5-6-4(7)9/h8H,2H2,1H3,(H,6,9)
• InChIKey: IBWZWRZRXBVCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol

Database IDs

• MDL Number: MFCD22192576
• PubChem SID: 180671214
• PubChem CID: 15080909

CALCULATED PROPERTIES

• Acid pKa: 7.4242115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8036955
• LogD (pH = 7.4): -1.0726923
• Log P: -0.7987259
• Molar Refractivity: 37.7517 cm^3
• Polarizability: 13.621925 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -1.144

Product Information

• Purity: 95%