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

• ChemBase ID: 55864
• Molecular Formular: C7H10Cl2N6
• Molecular Mass: 249.1005
• Monoisotopic Mass: 248.03439971
• SMILES: c1cncc(n1)c1[nH]c(nn1)CN.Cl.Cl
• Canonical SMILES: NCc1nnc([nH]1)c1cnccn1.Cl.Cl
• InChI: InChI=1S/C7H8N6.2ClH/c8-3-6-11-7(13-12-6)5-4-9-1-2-10-5;;/h1-2,4H,3,8H2,(H,11,12,13);2*1H
• InChIKey: ZFZCBGMESMRDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103500
• PubChem SID: 162060627
• PubChem CID: 56773817

CALCULATED PROPERTIES

• Acid pKa: 6.820241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2758884
• LogD (pH = 7.4): -3.1218436
• Log P: -3.0331619
• Molar Refractivity: 57.4452 cm^3
• Polarizability: 18.13099 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false