2-(1H-1,2,4-triazol-1-yl)acetohydrazide

• ChemBase ID: 251200
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: n1cnn(CC(=O)NN)c1
• Canonical SMILES: NNC(=O)Cn1cncn1
• InChI: InChI=1S/C4H7N5O/c5-8-4(10)1-9-3-6-2-7-9/h2-3H,1,5H2,(H,8,10)
• InChIKey: AJKQSTXJOPINFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)acetohydrazide
• Synonyms: 2-(1H-1,2,4-triazol-1-yl)acetohydrazide

Database IDs

• MDL Number: MFCD00141553
• PubChem SID: 164307110
• PubChem CID: 2766534

CALCULATED PROPERTIES

• Acid pKa: 11.58264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9143366
• LogD (pH = 7.4): -1.9109204
• Log P: -1.9108487
• Molar Refractivity: 46.5264 cm^3
• Polarizability: 12.690101 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.763

Product Information

• Purity: 95%