4H-1,2,4-triazole-3,4-diamine hydrobromide

• ChemBase ID: 245654
• Molecular Formular: C2H6BrN5
• Molecular Mass: 180.00654
• Monoisotopic Mass: 178.98065722
• SMILES: n1(c(nnc1)N)N.Br
• Canonical SMILES: Nn1cnnc1N.Br
• InChI: InChI=1S/C2H5N5.BrH/c3-2-6-5-1-7(2)4;/h1H,4H2,(H2,3,6);1H
• InChIKey: WSWJCUIRWLJNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-1,2,4-triazole-3,4-diamine hydrobromide
• IUPAC Traditional name: 1,2,4-triazole-3,4-diamine hydrobromide
• Synonyms: 4H-1,2,4-triazole-3,4-diamine hydrobromide

Database IDs

• CAS Number: 38104-45-9
• MDL Number: MFCD06675577
• PubChem SID: 164301564
• PubChem CID: 12217044

CALCULATED PROPERTIES

• Acid pKa: 19.00265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2165747
• LogD (pH = 7.4): -2.2159586
• Log P: -2.2159507
• Molar Refractivity: 29.2975 cm^3
• Polarizability: 8.642129 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -1.207

Product Information

• Purity: 95%
• Salt Data: HBr