5-methyl-4H-1,2,4-triazole-3,4-diamine

• ChemBase ID: 18631
• Molecular Formular: C3H7N5
• Molecular Mass: 113.12118
• Monoisotopic Mass: 113.07014525
• SMILES: n1(c(nnc1C)N)N
• Canonical SMILES: Cc1nnc(n1N)N
• InChI: InChI=1S/C3H7N5/c1-2-6-7-3(4)8(2)5/h5H2,1H3,(H2,4,7)
• InChIKey: UHOFPBXQUTZOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4H-1,2,4-triazole-3,4-diamine
• IUPAC Traditional name: 5-methyl-1,2,4-triazole-3,4-diamine
• Synonyms: 5-methyl-4H-1,2,4-triazole-3,4-diamine; 5-Methyl-[1,2,4]triazole-3,4-diamine hydrobromide; 5-Methyl-[1,2,4]triazole-3,4-diamine

Database IDs

• CAS Number: 21532-07-0
• MDL Number: MFCD03789559; MFCD08548451
• PubChem SID: 160981938
• PubChem CID: 574645

CALCULATED PROPERTIES

• Acid pKa: 19.210442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0948102
• LogD (pH = 7.4): -2.0929103
• Log P: -2.0928862
• Molar Refractivity: 33.7382 cm^3
• Polarizability: 10.380935 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.385
• Hydrophobicity(logP): -0.938

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; null%
• Salt Data: HBr