N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide

C20H19ClF3N7O3 — CID 4318313

About N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide

N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide (PubChem CID 4318313) has the molecular formula C20H19ClF3N7O3 and a molecular weight of 497.87 g/mol. Its IUPAC name is N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide.

Molecular Properties

• Compound Name: N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide
• PubChem CID: 4318313
• Molecular Formula: C20H19ClF3N7O3
• Molecular Weight: 497.87 g/mol
• Exact Mass: 497.12
• IUPAC Name: N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide
• SMILES: CN(NC(=O)C1CC(C2(C)NC(=O)N(c3ccccc3)N2)=NO1)c1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C20H19ClF3N7O3/c1-19(26-18(33)31(29-19)12-6-4-3-5-7-12)15-9-14(34-28-15)17(32)27-30(2)16-13(21)8-11(10-25-16)20(22,23)24/h3-8,10,14,29H,9H2,1-2H3,(H,26,33)(H,27,32)
• InChIKey: XBYNEDRMKFBHRU-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 111.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.87
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide?

The IUPAC name of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide (CID 4318313) is N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide.

What is the SMILES notation for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide?

The canonical SMILES for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide is CN(NC(=O)C1CC(C2(C)NC(=O)N(c3ccccc3)N2)=NO1)c1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide?

The InChIKey is XBYNEDRMKFBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N7O3/c1-19(26-18(33)31(29-19)12-6-4-3-5-7-12)15-9-14(34-28-15)17(32)27-30(2)16-13(21)8-11(10-25-16)20(22,23)24/h3-8,10,14,29H,9H2,1-2H3,(H,26,33)(H,27,32).

What are the key properties of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide?

N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide has a molecular weight of 497.87 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide is sourced from PubChem (CID 4318313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).