2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

C20H13ClN4O4S — CID 2823985

About 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 2823985) has the molecular formula C20H13ClN4O4S and a molecular weight of 440.87 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
• PubChem CID: 2823985
• Molecular Formula: C20H13ClN4O4S
• Molecular Weight: 440.87 g/mol
• Exact Mass: 440.03
• IUPAC Name: 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
• SMILES: O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H13ClN4O4S/c21-15-7-1-2-8-16(15)24-19(18-9-4-10-29-18)22-23-20(24)30-12-17(26)13-5-3-6-14(11-13)25(27)28/h1-11H,12H2
• InChIKey: LFHDDIMVBLKWHG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 104.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.87
LogP ≤ 5	5.06
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-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?

The IUPAC name of 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 2823985) is 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

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

The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is LFHDDIMVBLKWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O4S/c21-15-7-1-2-8-16(15)24-19(18-9-4-10-29-18)22-23-20(24)30-12-17(26)13-5-3-6-14(11-13)25(27)28/h1-11H,12H2.

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

2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 440.87 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 2823985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).