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

• ChemBase ID: 232722
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1([nH]cnn1)SCc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1CSc1nnc[nH]1)C(=O)C
• InChI: InChI=1S/C12H13N3O2S/c1-8(16)9-3-4-11(17-2)10(5-9)6-18-12-13-7-14-15-12/h3-5,7H,6H2,1-2H3,(H,13,14,15)
• InChIKey: LJLZZXROEYZXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624835
• PubChem SID: 164288632
• PubChem CID: 2402626

CALCULATED PROPERTIES

• Acid pKa: 8.852956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2271107
• LogD (pH = 7.4): 1.2139678
• Log P: 1.2274626
• Molar Refractivity: 72.989 cm^3
• Polarizability: 27.03731 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%