2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

C20H18Cl2N4O4S — CID 2980605

About 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 2980605) has the molecular formula C20H18Cl2N4O4S and a molecular weight of 481.36 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
• PubChem CID: 2980605
• Molecular Formula: C20H18Cl2N4O4S
• Molecular Weight: 481.36 g/mol
• Exact Mass: 480.04
• IUPAC Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
• SMILES: Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H18Cl2N4O4S/c1-25-19(6-3-9-30-18-8-7-14(21)11-16(18)22)23-24-20(25)31-12-17(27)13-4-2-5-15(10-13)26(28)29/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3
• InChIKey: QLBQGXCJZAIXHK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 100.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.36
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?

The IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 2980605) is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

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

The canonical SMILES for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is QLBQGXCJZAIXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4S/c1-25-19(6-3-9-30-18-8-7-14(21)11-16(18)22)23-24-20(25)31-12-17(27)13-4-2-5-15(10-13)26(28)29/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3.

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

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 481.36 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 2980605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).