3-cyclopropyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase ID: 499714
• Molecular Formular: C8H10F3N3
• Molecular Mass: 205.1803096
• Monoisotopic Mass: 205.082682
• SMILES: n1c(n[nH]c1CCC(F)(F)F)C1CC1
• Canonical SMILES: FC(CCc1[nH]nc(n1)C1CC1)(F)F
• InChI: InChI=1S/C8H10F3N3/c9-8(10,11)4-3-6-12-7(14-13-6)5-1-2-5/h5H,1-4H2,(H,12,13,14)
• InChIKey: XNUAVBDMILQSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.275696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2375531
• LogD (pH = 7.4): 2.2375743
• Log P: 2.2381432
• Molar Refractivity: 45.395 cm^3
• Polarizability: 15.941937 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.68
• LOG S: -1.28
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3