(Z)-N'-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethenimidamide

• ChemBase ID: 33489
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: n1cnn(C/C(=N/O)/N)c1
• Canonical SMILES: N/C(=N\O)/Cn1cncn1
• InChI: InChI=1S/C4H7N5O/c5-4(8-10)1-9-3-6-2-7-9/h2-3,10H,1H2,(H2,5,8)
• InChIKey: XIVWQXRPIVXZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(1,2,4-triazol-1-yl)ethenimidamide; (Z)-N'-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethenimidamide
• Synonyms: (1Z)-N'-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethanimidamide; (1E)-N'-Hydroxy-2-(1H-1,2,4-triazol-1-yl)-ethanimidamide

Database IDs

• CAS Number: 438631-29-9
• MDL Number: MFCD09755966
• PubChem SID: 160996796
• PubChem CID: 6285578

CALCULATED PROPERTIES

• Acid pKa: 9.262745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5515252
• LogD (pH = 7.4): -1.5537536
• Log P: -1.5477266
• Molar Refractivity: 45.9861 cm^3
• Polarizability: 12.617386 Å^3
• Polar Surface Area: 89.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false