2-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-amine

• ChemBase ID: 236700
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n1c2n(nc1C(C)C)CCCC2N
• Canonical SMILES: CC(c1nn2c(n1)C(N)CCC2)C
• InChI: InChI=1S/C9H16N4/c1-6(2)8-11-9-7(10)4-3-5-13(9)12-8/h6-7H,3-5,10H2,1-2H3
• InChIKey: IMRZKUTYLGRDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-amine
• IUPAC Traditional name: 2-isopropyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-amine
• Synonyms: 2-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-amine

Database IDs

• MDL Number: MFCD22369837
• PubChem SID: 164292610
• PubChem CID: 71755762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4052883
• LogD (pH = 7.4): 0.3110319
• Log P: 1.2190828
• Molar Refractivity: 63.048 cm^3
• Polarizability: 19.780203 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.12

Product Information

• Purity: 95%