N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H16Br2N4O2S — CID 137144558

About N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 137144558) has the molecular formula C18H16Br2N4O2S and a molecular weight of 512.23 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 137144558
• Molecular Formula: C18H16Br2N4O2S
• Molecular Weight: 512.23 g/mol
• Exact Mass: 509.94
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1cc(Br)c(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)cc1C
• InChI: InChI=1S/C18H16Br2N4O2S/c1-9-5-13(20)14(6-10(9)2)21-16(26)8-27-18-22-17(23-24-18)12-7-11(19)3-4-15(12)25/h3-7,25H,8H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: YEHUCJJONYSBEU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.23
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 137144558) is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(Br)c(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)cc1C.

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

The InChIKey is YEHUCJJONYSBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N4O2S/c1-9-5-13(20)14(6-10(9)2)21-16(26)8-27-18-22-17(23-24-18)12-7-11(19)3-4-15(12)25/h3-7,25H,8H2,1-2H3,(H,21,26)(H,22,23,24).

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

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 512.23 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 137144558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).