2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 732676
• Molecular Formular: C13H15N5OS
• Molecular Mass: 289.3561
• Monoisotopic Mass: 289.09973113
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCSCC2)cc1
• Canonical SMILES: O=C(N1CCSCC1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C13H15N5OS/c19-13(17-5-7-20-8-6-17)9-11-1-3-12(4-2-11)18-10-14-15-16-18/h1-4,10H,5-9H2
• InChIKey: YRYVWIFDQZZMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 4-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6499866
• LogD (pH = 7.4): 0.64998674
• Log P: 0.64998674
• Molar Refractivity: 81.2762 cm^3
• Polarizability: 30.255152 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -2.11
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3