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

C18H15ClN4O4S — CID 3143182

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

1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3143182) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 3143182
• Molecular Formula: C18H15ClN4O4S
• Molecular Weight: 418.86 g/mol
• Exact Mass: 418.05
• IUPAC Name: 1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C18H15ClN4O4S/c1-22-17(10-27-15-8-6-14(7-9-15)23(25)26)20-21-18(22)28-11-16(24)12-2-4-13(19)5-3-12/h2-9H,10-11H2,1H3
• InChIKey: UUFUDTWJDMVKLW-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 100.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.86
LogP ≤ 5	3.93
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 1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3143182) is 1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)c1ccc(Cl)cc1.

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

The InChIKey is UUFUDTWJDMVKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c1-22-17(10-27-15-8-6-14(7-9-15)23(25)26)20-21-18(22)28-11-16(24)12-2-4-13(19)5-3-12/h2-9H,10-11H2,1H3.

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

1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 418.86 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3143182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).