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

C25H22BrClN4O3S — CID 137058606

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccc(C)cc2C)cc1Cl
InChIInChI=1S/C25H22BrClN4O3S/c1-14-4-7-20(15(2)10-14)31-24(18-11-16(26)5-8-21(18)32)29-30-25(31)35-13-23(33)28-17-6-9-22(34-3)19(27)12-17/h4-12,32H,13H2,1-3H3,(H,28,33)
InChIKeyGQAAMGLLYPOLRK-UHFFFAOYSA-N
MW573.90 g/mol
LogP6.41
Rot. Bonds7

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

2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 137058606) has the molecular formula C25H22BrClN4O3S and a molecular weight of 573.90 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID137058606
Molecular FormulaC25H22BrClN4O3S
Molecular Weight573.90 g/mol
Exact Mass572.03
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccc(C)cc2C)cc1Cl
InChIInChI=1S/C25H22BrClN4O3S/c1-14-4-7-20(15(2)10-14)31-24(18-11-16(26)5-8-21(18)32)29-30-25(31)35-13-23(33)28-17-6-9-22(34-3)19(27)12-17/h4-12,32H,13H2,1-3H3,(H,28,33)
InChIKeyGQAAMGLLYPOLRK-UHFFFAOYSA-N
XLogP6.41
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.90
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 137058667
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
N-(4-chloro-3-methylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3645753
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-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-methylphenyl)acetamide
CID 137058630
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-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3578442
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]-1-piperidin-1-ylethanone
CID 2983686
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 137058521

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-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 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) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccc(C)cc2C)cc1Cl.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is GQAAMGLLYPOLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN4O3S/c1-14-4-7-20(15(2)10-14)31-24(18-11-16(26)5-8-21(18)32)29-30-25(31)35-13-23(33)28-17-6-9-22(34-3)19(27)12-17/h4-12,32H,13H2,1-3H3,(H,28,33).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 573.90 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 137058606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).