diamino-1H-1,2,4-triazole-1-carboximidamide hydrochloride

• ChemBase ID: 85151
• Molecular Formular: C3H8ClN7
• Molecular Mass: 177.59552
• Monoisotopic Mass: 177.05297097
• SMILES: n1(c(nc(n1)N)N)C(=N)N.Cl
• Canonical SMILES: Nc1nn(c(n1)N)C(=N)N.Cl
• InChI: InChI=1S/C3H7N7.ClH/c4-1(5)10-3(7)8-2(6)9-10;/h(H3,4,5)(H4,6,7,8,9);1H
• InChIKey: SZPBWJYIVIJVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diamino-1H-1,2,4-triazole-1-carboximidamide hydrochloride
• IUPAC Traditional name: diamino-1,2,4-triazole-1-carboximidamide hydrochloride
• Synonyms: 3,5-diamino-1H-1,2,4-triazole-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD00831964
• PubChem SID: 162072267
• PubChem CID: 24905887

CALCULATED PROPERTIES

• Acid pKa: 15.434036
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.9880624
• LogD (pH = 7.4): -3.3760703
• Log P: -1.5902807
• Molar Refractivity: 58.8956 cm^3
• Polarizability: 12.373038 Å^3
• Polar Surface Area: 132.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true