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

C20H20N6O4S — CID 126350430

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

2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide (PubChem CID 126350430) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
• PubChem CID: 126350430
• Molecular Formula: C20H20N6O4S
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.13
• IUPAC Name: 2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C
• InChI: InChI=1S/C20H20N6O4S/c1-13-10-15(26(29)30)8-9-16(13)22-19(28)12-31-20-24-23-17(25(20)2)11-18(27)21-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,28)
• InChIKey: JGYGPRRGQCHKCN-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	2.94
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-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide?

The IUPAC name of 2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide (CID 126350430) is 2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C.

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

The InChIKey is JGYGPRRGQCHKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-13-10-15(26(29)30)8-9-16(13)22-19(28)12-31-20-24-23-17(25(20)2)11-18(27)21-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,28).

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

2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide has a molecular weight of 440.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 126350430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).