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

• ChemBase ID: 259117
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: n12c(nnc1CCCC2)CN
• Canonical SMILES: NCc1nnc2n1CCCC2
• InChI: InChI=1S/C7H12N4/c8-5-7-10-9-6-3-1-2-4-11(6)7/h1-5,8H2
• InChIKey: DKRJNDYSGMPAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethanamine
• IUPAC Traditional name: 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethanamine
• Synonyms: 5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyridin-3-ylmethanamine; (5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amine

Database IDs

• CAS Number: 915923-19-2
• MDL Number: MFCD08691462
• PubChem SID: 164315027
• PubChem CID: 16767493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2462623
• LogD (pH = 7.4): -1.5516639
• Log P: -0.88842857
• Molar Refractivity: 43.8631 cm^3
• Polarizability: 16.115446 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -1.436

Product Information

• Purity: 95%