N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C21H20Cl2N6O4S — CID 126355349

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

N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 126355349) has the molecular formula C21H20Cl2N6O4S and a molecular weight of 523.40 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 126355349
• Molecular Formula: C21H20Cl2N6O4S
• Molecular Weight: 523.40 g/mol
• Exact Mass: 522.06
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• SMILES: CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C21H20Cl2N6O4S/c1-3-28-18(10-19(30)24-13-5-7-15(22)16(23)8-13)26-27-21(28)34-11-20(31)25-17-9-14(29(32)33)6-4-12(17)2/h4-9H,3,10-11H2,1-2H3,(H,24,30)(H,25,31)
• InChIKey: UGNVVYNUEWYALP-UHFFFAOYSA-N
• XLogP: 4.73
• 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	523.40
LogP ≤ 5	4.73
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 N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 126355349) is N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C.

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

The InChIKey is UGNVVYNUEWYALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6O4S/c1-3-28-18(10-19(30)24-13-5-7-15(22)16(23)8-13)26-27-21(28)34-11-20(31)25-17-9-14(29(32)33)6-4-12(17)2/h4-9H,3,10-11H2,1-2H3,(H,24,30)(H,25,31).

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

N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 523.40 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 126355349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).