4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}aniline

• ChemBase ID: 272628
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: n12c(nnc1CCCC2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nnc2n1CCCC2
• InChI: InChI=1S/C12H14N4/c13-10-6-4-9(5-7-10)12-15-14-11-3-1-2-8-16(11)12/h4-7H,1-3,8,13H2
• InChIKey: KCPFTLWQDHXIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}aniline
• IUPAC Traditional name: 4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}aniline
• Synonyms: 4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}aniline

Database IDs

• MDL Number: MFCD11184217
• PubChem SID: 164328538
• PubChem CID: 28887886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1020727
• LogD (pH = 7.4): 1.1083996
• Log P: 1.1084808
• Molar Refractivity: 75.8647 cm^3
• Polarizability: 24.145094 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.904

Product Information

• Purity: 95%