3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine

• ChemBase ID: 124044
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: n12c(nnc1CCCN)cccc2
• Canonical SMILES: NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C9H12N4/c10-6-3-5-9-12-11-8-4-1-2-7-13(8)9/h1-2,4,7H,3,5-6,10H2
• InChIKey: RJLABOPWJFIVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine
• IUPAC Traditional name: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine
• Synonyms: 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine; (3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)amine

Database IDs

• CAS Number: 610276-38-5
• MDL Number: MFCD06254341
• PubChem SID: 162218397
• PubChem CID: 4738217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4974103
• LogD (pH = 7.4): -2.9715664
• Log P: -0.4762934
• Molar Refractivity: 53.4074 cm^3
• Polarizability: 19.374502 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true