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

C21H19N3O4S — CID 2927029

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

2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 2927029) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
• PubChem CID: 2927029
• Molecular Formula: C21H19N3O4S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.11
• IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
• SMILES: C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O4S/c1-3-10-24-20(15-6-9-18-19(11-15)28-13-27-18)22-23-21(24)29-12-17(25)14-4-7-16(26-2)8-5-14/h3-9,11H,1,10,12-13H2,2H3
• InChIKey: AVWDIOMTSYASAL-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.84
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 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?

The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 2927029) is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

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

The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2.

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

The InChIKey is AVWDIOMTSYASAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-3-10-24-20(15-6-9-18-19(11-15)28-13-27-18)22-23-21(24)29-12-17(25)14-4-7-16(26-2)8-5-14/h3-9,11H,1,10,12-13H2,2H3.

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

2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 409.47 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 2927029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).