2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide

C24H26ClN5O3S — CID 3601452

About 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 3601452) has the molecular formula C24H26ClN5O3S and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 3601452
• Molecular Formula: C24H26ClN5O3S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.14
• IUPAC Name: 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C24H26ClN5O3S/c1-4-12-30-21(14-22(31)26-17-8-10-19(11-9-17)33-5-2)28-29-24(30)34-15-23(32)27-18-7-6-16(3)20(25)13-18/h4,6-11,13H,1,5,12,14-15H2,2-3H3,(H,26,31)(H,27,32)
• InChIKey: OKDDKNJAUVKAKV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 3601452) is 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide is C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is OKDDKNJAUVKAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c1-4-12-30-21(14-22(31)26-17-8-10-19(11-9-17)33-5-2)28-29-24(30)34-15-23(32)27-18-7-6-16(3)20(25)13-18/h4,6-11,13H,1,5,12,14-15H2,2-3H3,(H,26,31)(H,27,32).

What are the key properties of 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide?

2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 500.02 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3601452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).