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

C23H26N4O3S — CID 19731121

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

2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 19731121) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 19731121
• Molecular Formula: C23H26N4O3S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.17
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C23H26N4O3S/c1-6-12-27-22(17-10-11-19(29-4)20(13-17)30-5)25-26-23(27)31-14-21(28)24-18-9-7-8-15(2)16(18)3/h6-11,13H,1,12,14H2,2-5H3,(H,24,28)
• InChIKey: PNVXETDPRIXWAR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	4.50
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 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 19731121) is 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(OC)c(OC)c1.

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

The InChIKey is PNVXETDPRIXWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-6-12-27-22(17-10-11-19(29-4)20(13-17)30-5)25-26-23(27)31-14-21(28)24-18-9-7-8-15(2)16(18)3/h6-11,13H,1,12,14H2,2-5H3,(H,24,28).

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

2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 438.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 19731121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).