2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase ID: 306718
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1c(n[nH]c1CCN)c1ccncc1
• Canonical SMILES: NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C9H11N5/c10-4-1-8-12-9(14-13-8)7-2-5-11-6-3-7/h2-3,5-6H,1,4,10H2,(H,12,13,14)
• InChIKey: OWEZDZAQFHXJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethanamine
• Synonyms: 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanamine

Database IDs

• CAS Number: 933716-01-9
• MDL Number: MFCD18072948

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.909606
• LogD (pH = 7.4): -1.8911397
• Log P: -0.17273803
• Molar Refractivity: 64.6735 cm^3
• Polarizability: 20.75997 Å^3
• Polar Surface Area: 80.48 Å^2