1-(4-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}phenyl)ethan-1-one

• ChemBase ID: 232720
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: c1(n(nnn1)C)SCc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1CSc1nnnn1C)C(=O)C
• InChI: InChI=1S/C12H14N4O2S/c1-8(17)9-4-5-11(18-3)10(6-9)7-19-12-13-14-15-16(12)2/h4-6H,7H2,1-3H3
• InChIKey: REXDCVBERDDBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}phenyl)ethanone
• Synonyms: 1-(4-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}phenyl)ethanone

Database IDs

• MDL Number: MFCD04624259
• PubChem SID: 164288630
• PubChem CID: 2400475

CALCULATED PROPERTIES

• Acid pKa: 16.247135
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6858503
• LogD (pH = 7.4): 1.6858503
• Log P: 1.6858503
• Molar Refractivity: 87.2946 cm^3
• Polarizability: 27.953974 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%