3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C20H13Cl2N5O2S — CID 16538426

About 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 16538426) has the molecular formula C20H13Cl2N5O2S and a molecular weight of 458.33 g/mol. Its IUPAC name is 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
• PubChem CID: 16538426
• Molecular Formula: C20H13Cl2N5O2S
• Molecular Weight: 458.33 g/mol
• Exact Mass: 457.02
• IUPAC Name: 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
• SMILES: O=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C20H13Cl2N5O2S/c21-17-8-7-16(10-18(17)22)26-19(14-2-1-9-23-11-14)24-25-20(26)30-12-13-3-5-15(6-4-13)27(28)29/h1-11H,12H2
• InChIKey: AKYBUMIIJVKADN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 86.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.33
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?

The IUPAC name of 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 16538426) is 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

What is the SMILES notation for 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?

The canonical SMILES for 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is O=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?

The InChIKey is AKYBUMIIJVKADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5O2S/c21-17-8-7-16(10-18(17)22)26-19(14-2-1-9-23-11-14)24-25-20(26)30-12-13-3-5-15(6-4-13)27(28)29/h1-11H,12H2.

What are the key properties of 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?

3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 458.33 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 16538426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).