N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide

C16H11BrClF3N4OS — CID 4029629

About N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide

N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide (PubChem CID 4029629) has the molecular formula C16H11BrClF3N4OS and a molecular weight of 479.71 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
• PubChem CID: 4029629
• Molecular Formula: C16H11BrClF3N4OS
• Molecular Weight: 479.71 g/mol
• Exact Mass: 477.95
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
• SMILES: Cc1cc(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)ccc1Br
• InChI: InChI=1S/C16H11BrClF3N4OS/c1-8-4-10(2-3-11(8)17)22-13(26)7-27-15-24-23-14-12(18)5-9(6-25(14)15)16(19,20)21/h2-6H,7H2,1H3,(H,22,26)
• InChIKey: FAUKJOIWAWQDNY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide (CID 4029629) is N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)ccc1Br.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?

The InChIKey is FAUKJOIWAWQDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3N4OS/c1-8-4-10(2-3-11(8)17)22-13(26)7-27-15-24-23-14-12(18)5-9(6-25(14)15)16(19,20)21/h2-6H,7H2,1H3,(H,22,26).

What are the key properties of N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?

N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide has a molecular weight of 479.71 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4029629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).