1-(1H-1,2,3-benzotriazol-4-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea

• ChemBase ID: 864048
• Molecular Formular: C10H10F3N5OS
• Molecular Mass: 305.2795096
• Monoisotopic Mass: 305.05581563
• SMILES: n1nc2c(NC(=O)NCCSC(F)(F)F)cccc2[nH]1
• Canonical SMILES: O=C(Nc1cccc2c1nn[nH]2)NCCSC(F)(F)F
• InChI: InChI=1S/C10H10F3N5OS/c11-10(12,13)20-5-4-14-9(19)15-6-2-1-3-7-8(6)17-18-16-7/h1-3H,4-5H2,(H2,14,15,19)(H,16,17,18)
• InChIKey: MDDUCGAPXBXDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-4-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazol-4-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-N'-{2-[(trifluoromethyl)thio]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489861
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5615666
• LogD (pH = 7.4): 2.528913
• Log P: 2.5620012
• Molar Refractivity: 69.847 cm^3
• Polarizability: 25.963917 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.9
• LOG S: -3.9
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5