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

C24H21BrN4O2S — CID 137058667

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2cc(Br)ccc2O)c(C)c1
InChIInChI=1S/C24H21BrN4O2S/c1-15-8-10-20(16(2)12-15)29-23(19-13-17(25)9-11-21(19)30)27-28-24(29)32-14-22(31)26-18-6-4-3-5-7-18/h3-13,30H,14H2,1-2H3,(H,26,31)
InChIKeyNWGXCCCRBKASIT-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.75
Rot. Bonds6

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

2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 137058667) has the molecular formula C24H21BrN4O2S and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID137058667
Molecular FormulaC24H21BrN4O2S
Molecular Weight509.43 g/mol
Exact Mass508.06
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2cc(Br)ccc2O)c(C)c1
InChIInChI=1S/C24H21BrN4O2S/c1-15-8-10-20(16(2)12-15)29-23(19-13-17(25)9-11-21(19)30)27-28-24(29)32-14-22(31)26-18-6-4-3-5-7-18/h3-13,30H,14H2,1-2H3,(H,26,31)
InChIKeyNWGXCCCRBKASIT-UHFFFAOYSA-N
XLogP5.75
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 137058670
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 137058630
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 137070983
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 137058606
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 137144582
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 137144452
2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 137058655
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 137058521
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 137144623
N-(4-chloro-3-methylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3645753
2-chloro-5-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 137071215
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 137058412

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 137058667) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2cc(Br)ccc2O)c(C)c1.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is NWGXCCCRBKASIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2S/c1-15-8-10-20(16(2)12-15)29-23(19-13-17(25)9-11-21(19)30)27-28-24(29)32-14-22(31)26-18-6-4-3-5-7-18/h3-13,30H,14H2,1-2H3,(H,26,31).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 509.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 137058667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).