4H-1,2,4-triazol-4-amine hydrochloride

• ChemBase ID: 78786
• Molecular Formular: C2H5ClN4
• Molecular Mass: 120.5409
• Monoisotopic Mass: 120.02027386
• SMILES: n1(cnnc1)N.Cl
• Canonical SMILES: Nn1cnnc1.Cl
• InChI: InChI=1S/C2H4N4.ClH/c3-6-1-4-5-2-6;/h1-2H,3H2;1H
• InChIKey: BSMKWRYLGIMNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-1,2,4-triazol-4-amine hydrochloride
• IUPAC Traditional name: 4H-1,2,4-triazole, 4-amino- hydrochloride
• Synonyms: 4H-1,2,4-triazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD00035218
• PubChem SID: 162043549
• PubChem CID: 2774270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0713735
• LogD (pH = 7.4): -2.0712762
• Log P: -2.071275
• Molar Refractivity: 25.1238 cm^3
• Polarizability: 7.4687333 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true