(Z)-N'-hydroxy-4H-1,2,4-triazole-3-carboximidamide

• ChemBase ID: 256780
• Molecular Formular: C3H5N5O
• Molecular Mass: 127.1047
• Monoisotopic Mass: 127.04940981
• SMILES: c1(/C(=N/O)/N)nnc[nH]1
• Canonical SMILES: N/C(=N\O)/c1nnc[nH]1
• InChI: InChI=1S/C3H5N5O/c4-2(8-9)3-5-1-6-7-3/h1,9H,(H2,4,8)(H,5,6,7)
• InChIKey: ALFFOBPDOUXMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-4H-1,2,4-triazole-3-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4H-1,2,4-triazole-3-carboximidamide
• Synonyms: N'-hydroxy-4H-1,2,4-triazole-3-carboximidamide

Database IDs

• MDL Number: MFCD09049659
• PubChem SID: 164312690
• PubChem CID: 16777209

CALCULATED PROPERTIES

• Acid pKa: 8.407758
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.811493
• LogD (pH = 7.4): -1.8474346
• Log P: -1.8108442
• Molar Refractivity: 31.7284 cm^3
• Polarizability: 10.815554 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.021

Product Information

• Purity: 95%