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

C20H18N4O4S — CID 1319779

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

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 1319779) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
• PubChem CID: 1319779
• Molecular Formula: C20H18N4O4S
• Molecular Weight: 410.46 g/mol
• Exact Mass: 410.10
• IUPAC Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
• SMILES: C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C20H18N4O4S/c1-3-12-23-19(15-6-10-17(28-2)11-7-15)21-22-20(23)29-13-18(25)14-4-8-16(9-5-14)24(26)27/h3-11H,1,12-13H2,2H3
• InChIKey: DTKBNPKXBGKETH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 100.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.46
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 1319779) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

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

The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1.

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

The InChIKey is DTKBNPKXBGKETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-3-12-23-19(15-6-10-17(28-2)11-7-15)21-22-20(23)29-13-18(25)14-4-8-16(9-5-14)24(26)27/h3-11H,1,12-13H2,2H3.

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

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 410.46 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1319779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).