1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea

• ChemBase ID: 681746
• Molecular Formular: C12H13F3N6OS
• Molecular Mass: 346.3314296
• Monoisotopic Mass: 346.08236473
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCCSC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1nnnc1C)NCCSC(F)(F)F
• InChI: InChI=1S/C12H13F3N6OS/c1-8-18-19-20-21(8)10-4-2-3-9(7-10)17-11(22)16-5-6-23-12(13,14)15/h2-4,7H,5-6H2,1H3,(H2,16,17,22)
• InChIKey: MSUSOXMSXNNDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• IUPAC Traditional name: 1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• Synonyms: N-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-N'-{2-[(trifluoromethyl)thio]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3944538
• LogD (pH = 7.4): 2.3944535
• Log P: 2.394454
• Molar Refractivity: 83.2225 cm^3
• Polarizability: 29.656887 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -4.25
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6