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

C22H21Cl2N5O3S — CID 4288431

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

2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4288431) has the molecular formula C22H21Cl2N5O3S and a molecular weight of 506.42 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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide
• PubChem CID: 4288431
• Molecular Formula: C22H21Cl2N5O3S
• Molecular Weight: 506.42 g/mol
• Exact Mass: 505.07
• IUPAC Name: 2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H21Cl2N5O3S/c1-3-11-29-18(12-19(30)25-14-7-9-15(32-2)10-8-14)27-28-22(29)33-13-20(31)26-17-6-4-5-16(23)21(17)24/h3-10H,1,11-13H2,2H3,(H,25,30)(H,26,31)
• InChIKey: LTRBGDKSTFFEDI-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	4.69
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-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide (CID 4288431) is 2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide is C=CCn1c(CC(=O)Nc2ccc(OC)cc2)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-(4-methoxyphenyl)acetamide?

The InChIKey is LTRBGDKSTFFEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3S/c1-3-11-29-18(12-19(30)25-14-7-9-15(32-2)10-8-14)27-28-22(29)33-13-20(31)26-17-6-4-5-16(23)21(17)24/h3-10H,1,11-13H2,2H3,(H,25,30)(H,26,31).

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-(4-methoxyphenyl)acetamide?

2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 506.42 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4288431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).