3-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 309297
• Molecular Formular: C4H5N7
• Molecular Mass: 151.1294
• Monoisotopic Mass: 151.0606432
• SMILES: c1(nc([nH]n1)N)n1cnnc1
• Canonical SMILES: Nc1[nH]nc(n1)n1cnnc1
• InChI: InChI=1S/C4H5N7/c5-3-8-4(10-9-3)11-1-6-7-2-11/h1-2H,(H3,5,8,9,10)
• InChIKey: ADCPEYOBPPRFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(1,2,4-triazol-4-yl)-2H-1,2,4-triazol-3-amine
• Synonyms: 1H-3,4'-bi-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 27643-43-2
• MDL Number: MFCD14702890

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0727392
• LogD (pH = 7.4): -1.0722814
• Log P: -1.0722669
• Molar Refractivity: 51.2038 cm^3
• Polarizability: 13.083239 Å^3
• Polar Surface Area: 98.3 Å^2