4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

C21H13Cl2N5O4S — CID 155559145

About 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 155559145) has the molecular formula C21H13Cl2N5O4S and a molecular weight of 502.34 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
• PubChem CID: 155559145
• Molecular Formula: C21H13Cl2N5O4S
• Molecular Weight: 502.34 g/mol
• Exact Mass: 501.01
• IUPAC Name: 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
• SMILES: O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H13Cl2N5O4S/c22-18-7-6-15(11-19(18)23)26-20(14-4-2-1-3-5-14)24-25-21(26)33-12-13-8-16(27(29)30)10-17(9-13)28(31)32/h1-11H,12H2
• InChIKey: UMPFBJCNBKSNGN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 116.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.34
LogP ≤ 5	6.35
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 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?

The IUPAC name of 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 155559145) is 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?

The canonical SMILES for 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1.

What is the InChIKey of 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?

The InChIKey is UMPFBJCNBKSNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O4S/c22-18-7-6-15(11-19(18)23)26-20(14-4-2-1-3-5-14)24-25-21(26)33-12-13-8-16(27(29)30)10-17(9-13)28(31)32/h1-11H,12H2.

What are the key properties of 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?

4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 502.34 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 155559145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).