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

• ChemBase ID: 232721
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(c(nnc1)SCc1cc(C(=O)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1CSc1nncn1C)C(=O)C
• InChI: InChI=1S/C13H15N3O2S/c1-9(17)10-4-5-12(18-3)11(6-10)7-19-13-15-14-8-16(13)2/h4-6,8H,7H2,1-3H3
• InChIKey: WFMNWIAFUHOHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624849
• PubChem SID: 164288631
• PubChem CID: 2402666

CALCULATED PROPERTIES

• Acid pKa: 16.247135
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4510088
• LogD (pH = 7.4): 1.4511371
• Log P: 1.4511387
• Molar Refractivity: 77.8857 cm^3
• Polarizability: 28.794834 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.826

Product Information

• Purity: 95%