N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 604331
• Molecular Formular: C9H9F3N6S
• Molecular Mass: 290.2681696
• Monoisotopic Mass: 290.05614998
• SMILES: n1[nH]c(cn1)SCCNc1nc(C(F)(F)F)ncc1
• Canonical SMILES: FC(c1nccc(n1)NCCSc1cnn[nH]1)(F)F
• InChI: InChI=1S/C9H9F3N6S/c10-9(11,12)8-14-2-1-6(16-8)13-3-4-19-7-5-15-18-17-7/h1-2,5H,3-4H2,(H,13,14,16)(H,15,17,18)
• InChIKey: PYYZXIQYLDHQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7691348
• LogD (pH = 7.4): 1.5543411
• Log P: 1.7728212
• Molar Refractivity: 67.213 cm^3
• Polarizability: 23.32203 Å^3
• Polar Surface Area: 79.38 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: 0.39
• LOG S: -2.38
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6