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

C22H21Cl2N5O2S — CID 4689199

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

2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 4689199) has the molecular formula C22H21Cl2N5O2S and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 4689199
• Molecular Formula: C22H21Cl2N5O2S
• Molecular Weight: 490.42 g/mol
• Exact Mass: 489.08
• IUPAC Name: 2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C22H21Cl2N5O2S/c1-3-8-29-19(12-20(30)26-18-7-5-4-6-14(18)2)27-28-22(29)32-13-21(31)25-17-10-15(23)9-16(24)11-17/h3-7,9-11H,1,8,12-13H2,2H3,(H,25,31)(H,26,30)
• InChIKey: YQDKFWNTFDVYSL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	4.99
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-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide (CID 4689199) is 2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1.

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

The InChIKey is YQDKFWNTFDVYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2S/c1-3-8-29-19(12-20(30)26-18-7-5-4-6-14(18)2)27-28-22(29)32-13-21(31)25-17-10-15(23)9-16(24)11-17/h3-7,9-11H,1,8,12-13H2,2H3,(H,25,31)(H,26,30).

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

2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 490.42 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4689199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).