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

C23H20BrN5O2S — CID 3952151

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

N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3952151) has the molecular formula C23H20BrN5O2S and a molecular weight of 510.42 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3952151
• Molecular Formula: C23H20BrN5O2S
• Molecular Weight: 510.42 g/mol
• Exact Mass: 509.05
• IUPAC Name: N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C23H20BrN5O2S/c1-15-5-10-20(19(24)12-15)26-21(30)14-32-23-28-27-22(16-4-3-11-25-13-16)29(23)17-6-8-18(31-2)9-7-17/h3-13H,14H2,1-2H3,(H,26,30)
• InChIKey: ZUGJCNSQCGGZKP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3952151) is N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2cccnc2)cc1.

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

The InChIKey is ZUGJCNSQCGGZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O2S/c1-15-5-10-20(19(24)12-15)26-21(30)14-32-23-28-27-22(16-4-3-11-25-13-16)29(23)17-6-8-18(31-2)9-7-17/h3-13H,14H2,1-2H3,(H,26,30).

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

N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 510.42 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3952151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).