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

• ChemBase ID: 30331
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1(n(c(nn1)S)C)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnc(n1C)S)c1ccccc1
• InChI: InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)8(14)7-5-3-2-4-6-7/h2-6,8,14H,1H3,(H,12,15)
• InChIKey: PUHARJNOBAHWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01995705
• PubChem SID: 160993638
• PubChem CID: 2920965

CALCULATED PROPERTIES

• Acid pKa: 7.694043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1350216
• LogD (pH = 7.4): 0.96746224
• Log P: 1.1377034
• Molar Refractivity: 62.1096 cm^3
• Polarizability: 23.143827 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false