N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide

C23H16ClFN6O3 — CID 57378857

About N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide

N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide (PubChem CID 57378857) has the molecular formula C23H16ClFN6O3 and a molecular weight of 478.87 g/mol. Its IUPAC name is N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide.

Molecular Properties

• Compound Name: N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide
• PubChem CID: 57378857
• Molecular Formula: C23H16ClFN6O3
• Molecular Weight: 478.87 g/mol
• Exact Mass: 478.10
• IUPAC Name: N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide
• SMILES: O=C(/C=C/c1nnc(-c2ccc(F)cc2)n1-c1ccccc1Cl)NNC(=O)c1cc[nH]c(=O)c1
• InChI: InChI=1S/C23H16ClFN6O3/c24-17-3-1-2-4-18(17)31-19(27-29-22(31)14-5-7-16(25)8-6-14)9-10-20(32)28-30-23(34)15-11-12-26-21(33)13-15/h1-13H,(H,26,33)(H,28,32)(H,30,34)/b10-9+
• InChIKey: DJSFDDPOQAYIPQ-MDZDMXLPSA-N
• XLogP: 2.89
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.87
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide?

The IUPAC name of N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide (CID 57378857) is N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide.

What is the SMILES notation for N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide?

The canonical SMILES for N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide is O=C(/C=C/c1nnc(-c2ccc(F)cc2)n1-c1ccccc1Cl)NNC(=O)c1cc[nH]c(=O)c1.

What is the InChIKey of N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide?

The InChIKey is DJSFDDPOQAYIPQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H16ClFN6O3/c24-17-3-1-2-4-18(17)31-19(27-29-22(31)14-5-7-16(25)8-6-14)9-10-20(32)28-30-23(34)15-11-12-26-21(33)13-15/h1-13H,(H,26,33)(H,28,32)(H,30,34)/b10-9+.

What are the key properties of N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide?

N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide has a molecular weight of 478.87 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-oxo-1H-pyridine-4-carbohydrazide is sourced from PubChem (CID 57378857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).