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

• ChemBase ID: 599248
• Molecular Formular: C13H15N5OS
• Molecular Mass: 289.3561
• Monoisotopic Mass: 289.09973113
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCSCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C13H15N5OS/c1-17-15-12(14-16-17)10-2-4-11(5-3-10)13(19)18-6-8-20-9-7-18/h2-5H,6-9H2,1H3
• InChIKey: HUBQUSQYMSBDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7486026
• LogD (pH = 7.4): 1.7486027
• Log P: 1.7486027
• Molar Refractivity: 102.8681 cm^3
• Polarizability: 29.967653 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.38
• LOG S: -1.64
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2