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

C21H21ClN6O5S — CID 2966795

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

2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2966795) has the molecular formula C21H21ClN6O5S and a molecular weight of 504.96 g/mol. Its IUPAC name is 2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 2966795
• Molecular Formula: C21H21ClN6O5S
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.10
• IUPAC Name: 2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C(CO)NC(=O)c2ccccc2Cl)n1C
• InChI: InChI=1S/C21H21ClN6O5S/c1-12-7-8-13(28(32)33)9-16(12)23-18(30)11-34-21-26-25-19(27(21)2)17(10-29)24-20(31)14-5-3-4-6-15(14)22/h3-9,17,29H,10-11H2,1-2H3,(H,23,30)(H,24,31)
• InChIKey: JSOAWQNZRFCOHJ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 152.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2966795) is 2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C(CO)NC(=O)c2ccccc2Cl)n1C.

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

The InChIKey is JSOAWQNZRFCOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O5S/c1-12-7-8-13(28(32)33)9-16(12)23-18(30)11-34-21-26-25-19(27(21)2)17(10-29)24-20(31)14-5-3-4-6-15(14)22/h3-9,17,29H,10-11H2,1-2H3,(H,23,30)(H,24,31).

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

2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 504.96 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-hydroxy-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2966795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).