4-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thiomorpholine

• ChemBase ID: 479555
• Molecular Formular: C12H15N5S
• Molecular Mass: 261.346
• Monoisotopic Mass: 261.10481651
• SMILES: n1nc([nH]n1)c1c(CN2CCSCC2)cccc1
• Canonical SMILES: S1CCN(CC1)Cc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C12H15N5S/c1-2-4-11(12-13-15-16-14-12)10(3-1)9-17-5-7-18-8-6-17/h1-4H,5-9H2,(H,13,14,15,16)
• InChIKey: COVGKKWOIYKDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thiomorpholine
• Synonyms: 4-[2-(1H-tetrazol-5-yl)benzyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.187471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47058693
• LogD (pH = 7.4): -0.37330917
• Log P: -0.45436072
• Molar Refractivity: 87.323 cm^3
• Polarizability: 28.726166 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -1.1
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3