N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H28N4OS2 — CID 19721072

About N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19721072) has the molecular formula C23H28N4OS2 and a molecular weight of 440.64 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19721072
• Molecular Formula: C23H28N4OS2
• Molecular Weight: 440.64 g/mol
• Exact Mass: 440.17
• IUPAC Name: N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1csc(C)c1C
• InChI: InChI=1S/C23H28N4OS2/c1-6-12-27-22(19-13-29-16(5)15(19)4)25-26-23(27)30-14-20(28)24-21-17(7-2)10-9-11-18(21)8-3/h6,9-11,13H,1,7-8,12,14H2,2-5H3,(H,24,28)
• InChIKey: OATQVYWPPBKLHE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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 N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19721072) is N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1csc(C)c1C.

What is the InChIKey of N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is OATQVYWPPBKLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS2/c1-6-12-27-22(19-13-29-16(5)15(19)4)25-26-23(27)30-14-20(28)24-21-17(7-2)10-9-11-18(21)8-3/h6,9-11,13H,1,7-8,12,14H2,2-5H3,(H,24,28).

What are the key properties of N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.64 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19721072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).