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

C23H18Br2N4O2S — CID 137058412

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1
InChIInChI=1S/C23H18Br2N4O2S/c1-14-11-15(24)7-9-19(14)26-21(31)13-32-23-28-27-22(18-12-16(25)8-10-20(18)30)29(23)17-5-3-2-4-6-17/h2-12,30H,13H2,1H3,(H,26,31)
InChIKeyIAVQJPLLOZBIRI-UHFFFAOYSA-N
MW574.30 g/mol
LogP6.20
Rot. Bonds6

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

2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide (PubChem CID 137058412) has the molecular formula C23H18Br2N4O2S and a molecular weight of 574.30 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
PubChem CID137058412
Molecular FormulaC23H18Br2N4O2S
Molecular Weight574.30 g/mol
Exact Mass571.95
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1
InChIInChI=1S/C23H18Br2N4O2S/c1-14-11-15(24)7-9-19(14)26-21(31)13-32-23-28-27-22(18-12-16(25)8-10-20(18)30)29(23)17-5-3-2-4-6-17/h2-12,30H,13H2,1H3,(H,26,31)
InChIKeyIAVQJPLLOZBIRI-UHFFFAOYSA-N
XLogP6.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.30
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide
CID 137058439
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058538
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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 137058432
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 137058521
N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2975628
N-(2-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022869
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 137058437
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 137058737
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 137058667
N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3609394
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 137058529

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide (CID 137058412) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide is Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide?
The InChIKey is IAVQJPLLOZBIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N4O2S/c1-14-11-15(24)7-9-19(14)26-21(31)13-32-23-28-27-22(18-12-16(25)8-10-20(18)30)29(23)17-5-3-2-4-6-17/h2-12,30H,13H2,1H3,(H,26,31).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide has a molecular weight of 574.30 g/mol, XLogP of 6.20, 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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide is sourced from PubChem (CID 137058412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).