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

C22H21ClFN5O3S — CID 4212378

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

2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 4212378) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 4212378
• Molecular Formula: C22H21ClFN5O3S
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.10
• IUPAC Name: 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H21ClFN5O3S/c1-3-10-29-19(12-20(30)26-17-6-4-5-7-18(17)32-2)27-28-22(29)33-13-21(31)25-14-8-9-16(24)15(23)11-14/h3-9,11H,1,10,12-13H2,2H3,(H,25,31)(H,26,30)
• InChIKey: HWQRIVABQGVDHH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	4.18
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-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide (CID 4212378) is 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide is C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1.

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

The InChIKey is HWQRIVABQGVDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-3-10-29-19(12-20(30)26-17-6-4-5-7-18(17)32-2)27-28-22(29)33-13-21(31)25-14-8-9-16(24)15(23)11-14/h3-9,11H,1,10,12-13H2,2H3,(H,25,31)(H,26,30).

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

2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 489.96 g/mol, XLogP of 4.18, 10 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-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 4212378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).