[6-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 258266
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(ncnc1)c1ncc(cc1)CN
• Canonical SMILES: NCc1ccc(nc1)n1cncn1
• InChI: InChI=1S/C8H9N5/c9-3-7-1-2-8(11-4-7)13-6-10-5-12-13/h1-2,4-6H,3,9H2
• InChIKey: OYKBIOMRHSNXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(1,2,4-triazol-1-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methylamine

Database IDs

• MDL Number: MFCD09045596
• PubChem SID: 164314176
• PubChem CID: 16773256

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0772758
• LogD (pH = 7.4): -1.9274286
• Log P: -0.12490178
• Molar Refractivity: 50.2238 cm^3
• Polarizability: 18.323708 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%