1-(4-hydroxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one

• ChemBase ID: 232717
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1(c(nnc1)SCc1cc(C(=O)C)ccc1O)C
• Canonical SMILES: Oc1ccc(cc1CSc1nncn1C)C(=O)C
• InChI: InChI=1S/C12H13N3O2S/c1-8(16)9-3-4-11(17)10(5-9)6-18-12-14-13-7-15(12)2/h3-5,7,17H,6H2,1-2H3
• InChIKey: UROPAQUXBBRWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-3-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethanone
• Synonyms: 1-(4-hydroxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone

Database IDs

• MDL Number: MFCD04624833
• PubChem SID: 164288627
• PubChem CID: 2402620

CALCULATED PROPERTIES

• Acid pKa: 7.5294104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3011041
• LogD (pH = 7.4): 1.0663329
• Log P: 1.3052447
• Molar Refractivity: 73.4034 cm^3
• Polarizability: 26.889166 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.429

Product Information

• Purity: 95%