N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H26N4OS2 — CID 17299912

About N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17299912) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17299912
• Molecular Formula: C22H26N4OS2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.15
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1csc(C)c1CC
• InChI: InChI=1S/C22H26N4OS2/c1-6-10-26-21(18-12-28-16(5)17(18)7-2)24-25-22(26)29-13-20(27)23-19-11-14(3)8-9-15(19)4/h6,8-9,11-12H,1,7,10,13H2,2-5H3,(H,23,27)
• InChIKey: XECJDPGEQAIAKW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	5.41
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-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17299912) is N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1csc(C)c1CC.

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

The InChIKey is XECJDPGEQAIAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-6-10-26-21(18-12-28-16(5)17(18)7-2)24-25-22(26)29-13-20(27)23-19-11-14(3)8-9-15(19)4/h6,8-9,11-12H,1,7,10,13H2,2-5H3,(H,23,27).

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

N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 426.61 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17299912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).