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

C25H21BrCl2N4OS — CID 3302940

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

2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3302940) has the molecular formula C25H21BrCl2N4OS and a molecular weight of 576.35 g/mol. Its IUPAC name is 2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 3302940
• Molecular Formula: C25H21BrCl2N4OS
• Molecular Weight: 576.35 g/mol
• Exact Mass: 574.00
• IUPAC Name: 2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: Cc1ccccc1CSc1nnc(C(C)NC(=O)c2ccccc2Br)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H21BrCl2N4OS/c1-15-7-3-4-8-17(15)14-34-25-31-30-23(32(25)22-12-11-18(27)13-21(22)28)16(2)29-24(33)19-9-5-6-10-20(19)26/h3-13,16H,14H2,1-2H3,(H,29,33)
• InChIKey: JFBVLKRUXDAEMU-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.35
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3302940) is 2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccccc1CSc1nnc(C(C)NC(=O)c2ccccc2Br)n1-c1ccc(Cl)cc1Cl.

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

The InChIKey is JFBVLKRUXDAEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl2N4OS/c1-15-7-3-4-8-17(15)14-34-25-31-30-23(32(25)22-12-11-18(27)13-21(22)28)16(2)29-24(33)19-9-5-6-10-20(19)26/h3-13,16H,14H2,1-2H3,(H,29,33).

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

2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 576.35 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3302940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).