4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)thiomorpholine

• ChemBase ID: 685636
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCSCC1
• InChI: InChI=1S/C13H14N4OS/c18-13(16-6-8-19-9-7-16)12-10-17(15-14-12)11-4-2-1-3-5-11/h1-5,10H,6-9H2
• InChIKey: NXFLPSSWCZIWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)thiomorpholine
• IUPAC Traditional name: 4-(1-phenyl-1,2,3-triazole-4-carbonyl)thiomorpholine
• Synonyms: 4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.72319
• LogD (pH = 7.4): 1.72319
• Log P: 1.72319
• Molar Refractivity: 76.6366 cm^3
• Polarizability: 29.070972 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.36
• LOG S: -1.51
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2