3-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine

• ChemBase ID: 267504
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n12c(nnc1CC)CCC(C2)N
• Canonical SMILES: CCc1nnc2n1CC(N)CC2
• InChI: InChI=1S/C8H14N4/c1-2-7-10-11-8-4-3-6(9)5-12(7)8/h6H,2-5,9H2,1H3
• InChIKey: LDICHKCDDISACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine
• IUPAC Traditional name: 3-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine
• Synonyms: 3-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine

Database IDs

• MDL Number: MFCD17167111
• PubChem SID: 164323414
• PubChem CID: 50987852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.464505
• LogD (pH = 7.4): -2.865259
• Log P: -0.44554827
• Molar Refractivity: 48.1493 cm^3
• Polarizability: 17.877426 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.822

Product Information

• Purity: 95%