2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

C24H18Cl3N5O3S — CID 46117799

About 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 46117799) has the molecular formula C24H18Cl3N5O3S and a molecular weight of 562.87 g/mol. Its IUPAC name is 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• PubChem CID: 46117799
• Molecular Formula: C24H18Cl3N5O3S
• Molecular Weight: 562.87 g/mol
• Exact Mass: 561.02
• IUPAC Name: 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• SMILES: Cc1cccc(CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2-c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C24H18Cl3N5O3S/c1-14-3-2-4-15(9-14)13-36-24-30-29-22(31(24)21-8-5-16(25)10-20(21)27)12-28-23(33)18-7-6-17(32(34)35)11-19(18)26/h2-11H,12-13H2,1H3,(H,28,33)
• InChIKey: LCVJYIRANIOFTJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.87
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
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 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (CID 46117799) is 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is Cc1cccc(CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2-c2ccc(Cl)cc2Cl)c1.

What is the InChIKey of 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The InChIKey is LCVJYIRANIOFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N5O3S/c1-14-3-2-4-15(9-14)13-36-24-30-29-22(31(24)21-8-5-16(25)10-20(21)27)12-28-23(33)18-7-6-17(32(34)35)11-19(18)26/h2-11H,12-13H2,1H3,(H,28,33).

What are the key properties of 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 562.87 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 46117799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).