2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide

• ChemBase ID: 330633
• Molecular Formular: C12H14ClN5OS
• Molecular Mass: 311.79046
• Monoisotopic Mass: 311.06075877
• SMILES: c1(nnn[nH]1)C(NC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C12H14ClN5OS/c1-8(12-15-17-18-16-12)14-11(19)7-20-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,19)(H,15,16,17,18)
• InChIKey: DYDGNVCXZYZRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[1-(1H-tetrazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41433874
• LogD (pH = 7.4): 0.049754493
• Log P: 1.6538959
• Molar Refractivity: 82.0035 cm^3
• Polarizability: 30.402058 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.49
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6