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

C21H18ClF2N5O2S — CID 4267576

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

2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 4267576) has the molecular formula C21H18ClF2N5O2S and a molecular weight of 477.92 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-fluorophenyl)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-fluorophenyl)acetamide
• PubChem CID: 4267576
• Molecular Formula: C21H18ClF2N5O2S
• Molecular Weight: 477.92 g/mol
• Exact Mass: 477.08
• IUPAC Name: 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C21H18ClF2N5O2S/c1-2-9-29-18(11-19(30)26-17-6-4-3-5-16(17)24)27-28-21(29)32-12-20(31)25-13-7-8-15(23)14(22)10-13/h2-8,10H,1,9,11-12H2,(H,25,31)(H,26,30)
• InChIKey: QUMHWOVTWAXYFB-UHFFFAOYSA-N
• XLogP: 4.31
• 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	477.92
LogP ≤ 5	4.31
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-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)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-fluorophenyl)acetamide (CID 4267576) is 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)acetamide is C=CCn1c(CC(=O)Nc2ccccc2F)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-fluorophenyl)acetamide?

The InChIKey is QUMHWOVTWAXYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2S/c1-2-9-29-18(11-19(30)26-17-6-4-3-5-16(17)24)27-28-21(29)32-12-20(31)25-13-7-8-15(23)14(22)10-13/h2-8,10H,1,9,11-12H2,(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-fluorophenyl)acetamide?

2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 477.92 g/mol, XLogP of 4.31, 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-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4267576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).