2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide

C21H27FN4O4S2 — CID 24558618

About 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide

2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide (PubChem CID 24558618) has the molecular formula C21H27FN4O4S2 and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
• PubChem CID: 24558618
• Molecular Formula: C21H27FN4O4S2
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.15
• IUPAC Name: 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
• SMILES: C=CCn1c(SCC(=O)N(CC)Cc2ccc(OC)c(F)c2)nnc1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H27FN4O4S2/c1-4-9-26-20(16-8-10-32(28,29)14-16)23-24-21(26)31-13-19(27)25(5-2)12-15-6-7-18(30-3)17(22)11-15/h4,6-7,11,16H,1,5,8-10,12-14H2,2-3H3
• InChIKey: HMXINAXYYQGQJQ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide (CID 24558618) is 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide is C=CCn1c(SCC(=O)N(CC)Cc2ccc(OC)c(F)c2)nnc1C1CCS(=O)(=O)C1.

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

The InChIKey is HMXINAXYYQGQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4S2/c1-4-9-26-20(16-8-10-32(28,29)14-16)23-24-21(26)31-13-19(27)25(5-2)12-15-6-7-18(30-3)17(22)11-15/h4,6-7,11,16H,1,5,8-10,12-14H2,2-3H3.

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

2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide has a molecular weight of 482.60 g/mol, XLogP of 2.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 24558618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).