5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid

C20H19Cl2N3O2S — CID 42741267

About 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid

5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid (PubChem CID 42741267) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid
• PubChem CID: 42741267
• Molecular Formula: C20H19Cl2N3O2S
• Molecular Weight: 436.36 g/mol
• Exact Mass: 435.06
• IUPAC Name: 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid
• SMILES: Cc1ccc(-c2nnc(SCCCCC(=O)O)n2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C20H19Cl2N3O2S/c1-13-5-7-14(8-6-13)19-23-24-20(28-11-3-2-4-18(26)27)25(19)15-9-10-16(21)17(22)12-15/h5-10,12H,2-4,11H2,1H3,(H,26,27)
• InChIKey: JSLGHVPCFYYANY-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.36
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid?

The IUPAC name of 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid (CID 42741267) is 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid.

What is the SMILES notation for 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid?

The canonical SMILES for 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid is Cc1ccc(-c2nnc(SCCCCC(=O)O)n2-c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid?

The InChIKey is JSLGHVPCFYYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-13-5-7-14(8-6-13)19-23-24-20(28-11-3-2-4-18(26)27)25(19)15-9-10-16(21)17(22)12-15/h5-10,12H,2-4,11H2,1H3,(H,26,27).

What are the key properties of 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid?

5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid has a molecular weight of 436.36 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid is sourced from PubChem (CID 42741267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).