2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

C20H15ClN4O3S2 — CID 1299396

About 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 1299396) has the molecular formula C20H15ClN4O3S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
• PubChem CID: 1299396
• Molecular Formula: C20H15ClN4O3S2
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.03
• IUPAC Name: 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
• SMILES: CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1sc2ccccc2c1Cl
• InChI: InChI=1S/C20H15ClN4O3S2/c1-2-24-19(18-17(21)14-5-3-4-6-16(14)30-18)22-23-20(24)29-11-15(26)12-7-9-13(10-8-12)25(27)28/h3-10H,2,11H2,1H3
• InChIKey: FEZHYTQJXXVBMA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 90.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?

The IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 1299396) is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

What is the SMILES notation for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?

The canonical SMILES for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1sc2ccccc2c1Cl.

What is the InChIKey of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?

The InChIKey is FEZHYTQJXXVBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S2/c1-2-24-19(18-17(21)14-5-3-4-6-16(14)30-18)22-23-20(24)29-11-15(26)12-7-9-13(10-8-12)25(27)28/h3-10H,2,11H2,1H3.

What are the key properties of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?

2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 458.95 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1299396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).