2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide

C23H23Cl2N5O2S — CID 3936038

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

2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 3936038) has the molecular formula C23H23Cl2N5O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 3936038
• Molecular Formula: C23H23Cl2N5O2S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.09
• IUPAC Name: 2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H23Cl2N5O2S/c1-3-12-30-19(13-20(31)26-17-10-6-5-8-15(17)4-2)28-29-23(30)33-14-21(32)27-18-11-7-9-16(24)22(18)25/h3,5-11H,1,4,12-14H2,2H3,(H,26,31)(H,27,32)
• InChIKey: GWIICYIKVVNMLI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	5.25
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-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide (CID 3936038) is 2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide is C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is GWIICYIKVVNMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2S/c1-3-12-30-19(13-20(31)26-17-10-6-5-8-15(17)4-2)28-29-23(30)33-14-21(32)27-18-11-7-9-16(24)22(18)25/h3,5-11H,1,4,12-14H2,2H3,(H,26,31)(H,27,32).

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

2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 504.44 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 3936038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).