3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole

C20H18ClF3N4O2S — CID 102243932

About 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole

3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole (PubChem CID 102243932) has the molecular formula C20H18ClF3N4O2S and a molecular weight of 470.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole
• PubChem CID: 102243932
• Molecular Formula: C20H18ClF3N4O2S
• Molecular Weight: 470.90 g/mol
• Exact Mass: 470.08
• IUPAC Name: 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole
• SMILES: CCCCCn1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C20H18ClF3N4O2S/c1-2-3-4-11-27-18(13-5-7-14(21)8-6-13)25-26-19(27)31-17-10-9-15(28(29)30)12-16(17)20(22,23)24/h5-10,12H,2-4,11H2,1H3
• InChIKey: MASPDLGTSBQSEZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 73.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.90
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole?

The IUPAC name of 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole (CID 102243932) is 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole?

The canonical SMILES for 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole is CCCCCn1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole?

The InChIKey is MASPDLGTSBQSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S/c1-2-3-4-11-27-18(13-5-7-14(21)8-6-13)25-26-19(27)31-17-10-9-15(28(29)30)12-16(17)20(22,23)24/h5-10,12H,2-4,11H2,1H3.

What are the key properties of 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole?

3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole has a molecular weight of 470.90 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole is sourced from PubChem (CID 102243932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).