1-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 267288
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1c(nn(c1)Cc1ccncc1)N
• Canonical SMILES: Nc1ncn(n1)Cc1ccncc1
• InChI: InChI=1S/C8H9N5/c9-8-11-6-13(12-8)5-7-1-3-10-4-2-7/h1-4,6H,5H2,(H2,9,12)
• InChIKey: DSDURPNDVJVFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-amine
• Synonyms: 1-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD12766717
• PubChem SID: 164323198
• PubChem CID: 47002982

CALCULATED PROPERTIES

• Acid pKa: 15.36542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09640418
• LogD (pH = 7.4): 0.068534896
• Log P: 0.07124699
• Molar Refractivity: 61.2376 cm^3
• Polarizability: 17.85586 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.575

Product Information

• Purity: 95%