N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide

C24H18Cl3N5O3S — CID 3969643

About N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide (PubChem CID 3969643) has the molecular formula C24H18Cl3N5O3S and a molecular weight of 562.87 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide
• PubChem CID: 3969643
• Molecular Formula: C24H18Cl3N5O3S
• Molecular Weight: 562.87 g/mol
• Exact Mass: 561.02
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide
• SMILES: CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C24H18Cl3N5O3S/c1-14(28-23(33)18-9-8-17(32(34)35)12-20(18)27)22-29-30-24(36-13-15-5-3-2-4-6-15)31(22)21-11-16(25)7-10-19(21)26/h2-12,14H,13H2,1H3,(H,28,33)
• InChIKey: OKDYKDBIXSOPJH-UHFFFAOYSA-N
• XLogP: 6.92
• 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	6.92
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 N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide?

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide (CID 3969643) is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide.

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

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide is CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl.

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

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

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

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide has a molecular weight of 562.87 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 3969643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).