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

C24H18Cl2FN5O3S — CID 42746010

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

N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide (PubChem CID 42746010) has the molecular formula C24H18Cl2FN5O3S and a molecular weight of 546.41 g/mol. Its IUPAC name is N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide
• PubChem CID: 42746010
• Molecular Formula: C24H18Cl2FN5O3S
• Molecular Weight: 546.41 g/mol
• Exact Mass: 545.05
• IUPAC Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide
• SMILES: CC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H18Cl2FN5O3S/c1-14(28-23(33)16-4-9-19(10-5-16)32(34)35)22-29-30-24(36-13-15-2-7-18(27)8-3-15)31(22)21-11-6-17(25)12-20(21)26/h2-12,14H,13H2,1H3,(H,28,33)
• InChIKey: POUNLBZQBCBSFI-UHFFFAOYSA-N
• XLogP: 6.40
• 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	546.41
LogP ≤ 5	6.40
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-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide?

The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide (CID 42746010) is N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide is CC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl.

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

The InChIKey is POUNLBZQBCBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FN5O3S/c1-14(28-23(33)16-4-9-19(10-5-16)32(34)35)22-29-30-24(36-13-15-2-7-18(27)8-3-15)31(22)21-11-6-17(25)12-20(21)26/h2-12,14H,13H2,1H3,(H,28,33).

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

N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide has a molecular weight of 546.41 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 42746010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).