1H-1,2,3-triazole-4-carbohydrazide

• ChemBase ID: 270617
• Molecular Formular: C3H5N5O
• Molecular Mass: 127.1047
• Monoisotopic Mass: 127.04940981
• SMILES: c1(nn[nH]c1)C(=O)NN
• Canonical SMILES: NNC(=O)c1c[nH]nn1
• InChI: InChI=1S/C3H5N5O/c4-6-3(9)2-1-5-8-7-2/h1H,4H2,(H,6,9)(H,5,7,8)
• InChIKey: WYLQYIZMHUZWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-triazole-4-carbohydrazide
• IUPAC Traditional name: 1H-1,2,3-triazole-4-carbohydrazide
• Synonyms: 1H-1,2,3-triazole-4-carbohydrazide; 1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID HYDRAZIDE

Database IDs

• CAS Number: 24650-17-7
• MDL Number: MFCD06739015
• PubChem SID: 164326527
• PubChem CID: 50989778

CALCULATED PROPERTIES

• Acid pKa: 6.349776
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2207936
• LogD (pH = 7.4): -2.2159479
• Log P: -1.163431
• Molar Refractivity: 31.2929 cm^3
• Polarizability: 10.703718 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.626

Product Information

• Purity: 95%; 98%