5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 5636
• Molecular Formular: C13H10F3N5
• Molecular Mass: 293.2472096
• Monoisotopic Mass: 293.08883001
• SMILES: c1c(Nc2n3ncnc3nc(c2)C)ccc(C(F)(F)F)c1
• Canonical SMILES: Cc1cc(Nc2ccc(cc2)C(F)(F)F)n2c(n1)ncn2
• InChI: InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
• InChIKey: LRHHXKBKRNNFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Database IDs

• PubChem SID: 160969063; 99444479
• PubChem CID: 25263414

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.541254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7509851
• LogD (pH = 7.4): 2.750988
• Log P: 2.750988
• Molar Refractivity: 81.9096 cm^3
• Polarizability: 25.1891 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.8
• LOG S: -3.54
• Solubility (Water): 8.43e-02 g/l

DETAILS

DrugBank - DB08008

Drug information: experimental