3-hydrazinyl-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 281421
• Molecular Formular: C3H7N5
• Molecular Mass: 113.12118
• Monoisotopic Mass: 113.07014525
• SMILES: c1(n(cnn1)C)NN
• Canonical SMILES: Cn1cnnc1NN
• InChI: InChI=1S/C3H7N5/c1-8-2-5-7-3(8)6-4/h2H,4H2,1H3,(H,6,7)
• InChIKey: GFXMEDWBAKFSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-hydrazinyl-4-methyl-1,2,4-triazole
• Synonyms: 3-hydrazino-4-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD03148302
• PubChem SID: 180666952
• PubChem CID: 2322467

CALCULATED PROPERTIES

• Acid pKa: 18.776121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83400106
• LogD (pH = 7.4): -0.806469
• Log P: -0.80610716
• Molar Refractivity: 33.3057 cm^3
• Polarizability: 10.650454 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.572

Product Information

• Purity: 95%