[1,2,4]triazolo[4,3-a]pyridin-3-ylmethanamine

• ChemBase ID: 114754
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: n12c(nnc1cccc2)CN
• Canonical SMILES: NCc1nnc2n1cccc2
• InChI: InChI=1S/C7H8N4/c8-5-7-10-9-6-3-1-2-4-11(6)7/h1-4H,5,8H2
• InChIKey: NXNFOXNYOMPDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[4,3-a]pyridin-3-ylmethanamine
• IUPAC Traditional name: [1,2,4]triazolo[4,3-a]pyridin-3-ylmethanamine
• Synonyms: ([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amine hydrochloride; ([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amine; [1,2,4]triazolo[4,3-a]pyridin-3-ylmethanamine; 1-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethanamine

Database IDs

• CAS Number: 91981-59-8
• MDL Number: MFCD11052892; MFCD06380328
• PubChem SID: 162100041
• PubChem CID: 2466755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3748693
• LogD (pH = 7.4): -1.680441
• Log P: -1.0019673
• Molar Refractivity: 43.953 cm^3
• Polarizability: 15.770971 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -1.088

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl