N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C21H28N4O4S2 — CID 2999475

About N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 2999475) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 2999475
• Molecular Formula: C21H28N4O4S2
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.16
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
• SMILES: C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H28N4O4S2/c1-4-11-25-19(13-29-18-8-6-16(5-2)7-9-18)22-23-21(25)30-14-20(26)24(3)17-10-12-31(27,28)15-17/h4,6-9,17H,1,5,10-15H2,2-3H3
• InChIKey: ZXLJWXPMNKGASO-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	2.34
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 N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 2999475) is N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

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

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1.

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

The InChIKey is ZXLJWXPMNKGASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-4-11-25-19(13-29-18-8-6-16(5-2)7-9-18)22-23-21(25)30-14-20(26)24(3)17-10-12-31(27,28)15-17/h4,6-9,17H,1,5,10-15H2,2-3H3.

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

N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 464.61 g/mol, XLogP of 2.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2999475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).