[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 257834
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(c2c(CN)cccn2)ncnc1
• Canonical SMILES: NCc1cccnc1n1cncn1
• InChI: InChI=1S/C8H9N5/c9-4-7-2-1-3-11-8(7)13-6-10-5-12-13/h1-3,5-6H,4,9H2
• InChIKey: ZOTWLOCOCZAXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [2-(1,2,4-triazol-1-yl)pyridin-3-yl]methanamine
• Synonyms: [2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methylamine; 1-[2-(1H-1,2,4-triazol-1-yl)-3-pyridinyl]methanamine

Database IDs

• CAS Number: 950769-01-4
• MDL Number: MFCD09731874
• PubChem SID: 164313744
• PubChem CID: 16785127

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1052241
• LogD (pH = 7.4): -2.1093988
• Log P: -0.12490178
• Molar Refractivity: 50.2238 cm^3
• Polarizability: 18.324892 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.026

Product Information

• Purity: 95%