2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C24H17ClF2N6O4S — CID 3548074

About 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide

2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3548074) has the molecular formula C24H17ClF2N6O4S and a molecular weight of 558.95 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 3548074
• Molecular Formula: C24H17ClF2N6O4S
• Molecular Weight: 558.95 g/mol
• Exact Mass: 558.07
• IUPAC Name: 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1F
• InChI: InChI=1S/C24H17ClF2N6O4S/c25-16-4-3-6-18(27)22(16)23(35)28-12-20-30-31-24(32(20)14-8-10-15(11-9-14)33(36)37)38-13-21(34)29-19-7-2-1-5-17(19)26/h1-11H,12-13H2,(H,28,35)(H,29,34)
• InChIKey: GAYFPGUWNUYDNA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.95
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 3548074) is 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1F.

What is the InChIKey of 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is GAYFPGUWNUYDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N6O4S/c25-16-4-3-6-18(27)22(16)23(35)28-12-20-30-31-24(32(20)14-8-10-15(11-9-14)33(36)37)38-13-21(34)29-19-7-2-1-5-17(19)26/h1-11H,12-13H2,(H,28,35)(H,29,34).

What are the key properties of 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 558.95 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3548074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).