3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-amine

• ChemBase ID: 100697
• Molecular Formular: C7H5F3N4
• Molecular Mass: 202.1366096
• Monoisotopic Mass: 202.04663084
• SMILES: n1c(n2c(n1)c(ccc2)N)C(F)(F)F
• Canonical SMILES: Nc1cccn2c1nnc2C(F)(F)F
• InChI: InChI=1S/C7H5F3N4/c8-7(9,10)6-13-12-5-4(11)2-1-3-14(5)6/h1-3H,11H2
• InChIKey: AFVSVXFYNSLIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-amine
• IUPAC Traditional name: 3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-amine
• Synonyms: 3-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-8-amine; 8-Amino-3-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 338982-42-6
• MDL Number: MFCD01936016
• PubChem SID: 162086632
• PubChem CID: 2777909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22554973
• LogD (pH = 7.4): 0.22556499
• Log P: 0.22556518
• Molar Refractivity: 46.3039 cm^3
• Polarizability: 14.956382 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C

Safety Information

• Storage Warning: Harmful/Irritant