2-(1H-1,2,3,4-tetrazol-5-yl)-N-(thiolan-3-yl)benzamide

• ChemBase ID: 747001
• Molecular Formular: C12H13N5OS
• Molecular Mass: 275.32952
• Monoisotopic Mass: 275.08408106
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC2CCSC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NC1CSCC1
• InChI: InChI=1S/C12H13N5OS/c18-12(13-8-5-6-19-7-8)10-4-2-1-3-9(10)11-14-16-17-15-11/h1-4,8H,5-7H2,(H,13,18)(H,14,15,16,17)
• InChIKey: GUMUHYIUTJCJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-5-yl)-N-(thiolan-3-yl)benzamide
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-yl)-N-(thiolan-3-yl)benzamide
• Synonyms: N-(tetrahydro-3-thienyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1341248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22400427
• LogD (pH = 7.4): -0.63753843
• Log P: 0.9649153
• Molar Refractivity: 87.137 cm^3
• Polarizability: 28.218884 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -1.56
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3