4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide

C31H26BrN5O3S — CID 4206266

About 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide

4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (PubChem CID 4206266) has the molecular formula C31H26BrN5O3S and a molecular weight of 628.55 g/mol. Its IUPAC name is 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
• PubChem CID: 4206266
• Molecular Formula: C31H26BrN5O3S
• Molecular Weight: 628.55 g/mol
• Exact Mass: 627.09
• IUPAC Name: 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
• SMILES: Cc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)c3ccc(Br)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C31H26BrN5O3S/c1-21-6-5-9-23(18-21)20-41-31-35-34-29(36(31)26-14-16-27(17-15-26)37(39)40)28(19-22-7-3-2-4-8-22)33-30(38)24-10-12-25(32)13-11-24/h2-18,28H,19-20H2,1H3,(H,33,38)
• InChIKey: LPOMFPHGJRZZHB-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.55
LogP ≤ 5	7.25
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 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?

The IUPAC name of 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (CID 4206266) is 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.

What is the SMILES notation for 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?

The canonical SMILES for 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is Cc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)c3ccc(Br)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?

The InChIKey is LPOMFPHGJRZZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN5O3S/c1-21-6-5-9-23(18-21)20-41-31-35-34-29(36(31)26-14-16-27(17-15-26)37(39)40)28(19-22-7-3-2-4-8-22)33-30(38)24-10-12-25(32)13-11-24/h2-18,28H,19-20H2,1H3,(H,33,38).

What are the key properties of 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?

4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide has a molecular weight of 628.55 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is sourced from PubChem (CID 4206266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).