N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

C24H26ClN5O2S — CID 4026247

About N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4026247) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 4026247
• Molecular Formula: C24H26ClN5O2S
• Molecular Weight: 484.03 g/mol
• Exact Mass: 483.15
• IUPAC Name: N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C24H26ClN5O2S/c1-4-13-30-21(14-22(31)27-20-8-6-5-7-19(20)25)28-29-24(30)33-15-23(32)26-18-11-9-17(10-12-18)16(2)3/h4-12,16H,1,13-15H2,2-3H3,(H,26,32)(H,27,31)
• InChIKey: AOGRBWNYYUFAHD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.03
LogP ≤ 5	5.15
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 N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (CID 4026247) is N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(C)C)cc1.

What is the InChIKey of N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The InChIKey is AOGRBWNYYUFAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-4-13-30-21(14-22(31)27-20-8-6-5-7-19(20)25)28-29-24(30)33-15-23(32)26-18-11-9-17(10-12-18)16(2)3/h4-12,16H,1,13-15H2,2-3H3,(H,26,32)(H,27,31).

What are the key properties of N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 484.03 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 4026247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).