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

C22H21FN4O3S — CID 4539723

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

N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4539723) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 4539723
• Molecular Formula: C22H21FN4O3S
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.13
• IUPAC Name: N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C22H21FN4O3S/c1-3-12-27-20(13-21(29)24-17-8-6-16(23)7-9-17)25-26-22(27)31-14-19(28)15-4-10-18(30-2)11-5-15/h3-11H,1,12-14H2,2H3,(H,24,29)
• InChIKey: SDWNYTCNNIMWFY-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
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 N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (CID 4539723) is N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1ccc(OC)cc1.

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

The InChIKey is SDWNYTCNNIMWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-3-12-27-20(13-21(29)24-17-8-6-16(23)7-9-17)25-26-22(27)31-14-19(28)15-4-10-18(30-2)11-5-15/h3-11H,1,12-14H2,2H3,(H,24,29).

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

N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 440.50 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 4539723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).