1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H23N3O3S — CID 1264554

About 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1264554) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 1264554
• Molecular Formula: C22H23N3O3S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.15
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cccc(C)c1
• InChI: InChI=1S/C22H23N3O3S/c1-5-11-25-21(17-8-6-7-15(2)12-17)23-24-22(25)29-14-18(26)16-9-10-19(27-3)20(13-16)28-4/h5-10,12-13H,1,11,14H2,2-4H3
• InChIKey: NYHNIFIUSZYDGA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
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 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1264554) is 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cccc(C)c1.

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

The InChIKey is NYHNIFIUSZYDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-5-11-25-21(17-8-6-7-15(2)12-17)23-24-22(25)29-14-18(26)16-9-10-19(27-3)20(13-16)28-4/h5-10,12-13H,1,11,14H2,2-4H3.

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

1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 409.51 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1264554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).