N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H20BrN5OS — CID 2340791

About N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2340791) has the molecular formula C23H20BrN5OS and a molecular weight of 494.42 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2340791
• Molecular Formula: C23H20BrN5OS
• Molecular Weight: 494.42 g/mol
• Exact Mass: 493.06
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)ccc1Br
• InChI: InChI=1S/C23H20BrN5OS/c1-15-5-3-4-6-20(15)29-22(17-9-11-25-12-10-17)27-28-23(29)31-14-21(30)26-18-7-8-19(24)16(2)13-18/h3-13H,14H2,1-2H3,(H,26,30)
• InChIKey: FXZSLOSLKWBPHP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2340791) is N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)ccc1Br.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is FXZSLOSLKWBPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5OS/c1-15-5-3-4-6-20(15)29-22(17-9-11-25-12-10-17)27-28-23(29)31-14-21(30)26-18-7-8-19(24)16(2)13-18/h3-13H,14H2,1-2H3,(H,26,30).

What are the key properties of N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 494.42 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2340791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).