2-methyl-2-(1H-1,2,4-triazol-1-yl)propanehydrazide

• ChemBase ID: 41809
• Molecular Formular: C6H11N5O
• Molecular Mass: 169.18444
• Monoisotopic Mass: 169.09636
• SMILES: C(n1ncnc1)(C(=O)NN)(C)C
• Canonical SMILES: NNC(=O)C(n1ncnc1)(C)C
• InChI: InChI=1S/C6H11N5O/c1-6(2,5(12)10-7)11-4-8-3-9-11/h3-4H,7H2,1-2H3,(H,10,12)
• InChIKey: ZTYIXAPRQZAEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanehydrazide
• IUPAC Traditional name: 2-methyl-2-(1,2,4-triazol-1-yl)propanehydrazide
• Synonyms: 2-Methyl-2-(1H-1,2,4-triazol-1-yl)propanohydrazide

Database IDs

• MDL Number: MFCD00173108
• PubChem SID: 162046572
• PubChem CID: 2764118

CALCULATED PROPERTIES

• Acid pKa: 11.842055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9126867
• LogD (pH = 7.4): -0.9093761
• Log P: -0.9093186
• Molar Refractivity: 55.7336 cm^3
• Polarizability: 16.325954 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%