2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide

C20H17Cl3N6O4S — CID 126368186

About 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide

2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126368186) has the molecular formula C20H17Cl3N6O4S and a molecular weight of 543.82 g/mol. Its IUPAC name is 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 126368186
• Molecular Formula: C20H17Cl3N6O4S
• Molecular Weight: 543.82 g/mol
• Exact Mass: 542.01
• IUPAC Name: 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C20H17Cl3N6O4S/c1-2-28-17(9-24-19(31)13-5-3-11(21)7-15(13)23)26-27-20(28)34-10-18(30)25-16-8-12(29(32)33)4-6-14(16)22/h3-8H,2,9-10H2,1H3,(H,24,31)(H,25,30)
• InChIKey: WFMRMJAUZZPMHN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.82
LogP ≤ 5	4.83
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 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126368186) is 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide is CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is WFMRMJAUZZPMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N6O4S/c1-2-28-17(9-24-19(31)13-5-3-11(21)7-15(13)23)26-27-20(28)34-10-18(30)25-16-8-12(29(32)33)4-6-14(16)22/h3-8H,2,9-10H2,1H3,(H,24,31)(H,25,30).

What are the key properties of 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?

2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 543.82 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126368186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).