2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C24H23Cl4N5O2S — CID 21379131

About 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 21379131) has the molecular formula C24H23Cl4N5O2S and a molecular weight of 587.36 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 21379131
• Molecular Formula: C24H23Cl4N5O2S
• Molecular Weight: 587.36 g/mol
• Exact Mass: 585.03
• IUPAC Name: 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1C(NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C24H23Cl4N5O2S/c1-4-9-33-22(20(13(2)3)30-23(35)15-7-5-6-8-16(15)26)31-32-24(33)36-12-19(34)29-21-17(27)10-14(25)11-18(21)28/h4-8,10-11,13,20H,1,9,12H2,2-3H3,(H,29,34)(H,30,35)
• InChIKey: CVCAMFYTYCXGAS-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.36
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 21379131) is 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1C(NC(=O)c1ccccc1Cl)C(C)C.

What is the InChIKey of 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is CVCAMFYTYCXGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl4N5O2S/c1-4-9-33-22(20(13(2)3)30-23(35)15-7-5-6-8-16(15)26)31-32-24(33)36-12-19(34)29-21-17(27)10-14(25)11-18(21)28/h4-8,10-11,13,20H,1,9,12H2,2-3H3,(H,29,34)(H,30,35).

What are the key properties of 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 587.36 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-methyl-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 21379131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).