N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide

C24H20BrN5O3S — CID 44914145

About N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 44914145) has the molecular formula C24H20BrN5O3S and a molecular weight of 538.43 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 44914145
• Molecular Formula: C24H20BrN5O3S
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.05
• IUPAC Name: N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1c(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H20BrN5O3S/c1-16-20(8-5-9-21(16)30(32)33)23(31)26-14-22-27-28-24(29(22)19-6-3-2-4-7-19)34-15-17-10-12-18(25)13-11-17/h2-13H,14-15H2,1H3,(H,26,31)
• InChIKey: GUJVGPOBTKUYHC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	5.47
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-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (CID 44914145) is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cccc1[N+](=O)[O-].

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

The InChIKey is GUJVGPOBTKUYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O3S/c1-16-20(8-5-9-21(16)30(32)33)23(31)26-14-22-27-28-24(29(22)19-6-3-2-4-7-19)34-15-17-10-12-18(25)13-11-17/h2-13H,14-15H2,1H3,(H,26,31).

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

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 538.43 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 44914145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).