[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methanamine

• ChemBase ID: 309556
• Molecular Formular: C7H8N6
• Molecular Mass: 176.17862
• Monoisotopic Mass: 176.08104429
• SMILES: c1(nc([nH]n1)CN)c1nccnc1
• Canonical SMILES: NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C7H8N6/c8-3-6-11-7(13-12-6)5-4-9-1-2-10-5/h1-2,4H,3,8H2,(H,11,12,13)
• InChIKey: BEUATCVZCHWXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methanamine
• IUPAC Traditional name: [5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methanamine
• Synonyms: 1-[3-(2-pyrazinyl)-1H-1,2,4-triazol-5-yl]methanamine

Database IDs

• MDL Number: MFCD20502882

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.172843
• LogD (pH = 7.4): -1.4999627
• Log P: -1.2467973
• Molar Refractivity: 57.4452 cm^3
• Polarizability: 18.129498 Å^3
• Polar Surface Area: 93.37 Å^2