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

C17H14BrClN4O2S — CID 137071064

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C17H14BrClN4O2S/c1-23-16(13-8-10(18)2-7-14(13)24)21-22-17(23)26-9-15(25)20-12-5-3-11(19)4-6-12/h2-8,24H,9H2,1H3,(H,20,25)
InChIKeyGUBFJLYEMVIHLD-UHFFFAOYSA-N
MW453.75 g/mol
LogP4.33
Rot. Bonds5

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

2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 137071064) has the molecular formula C17H14BrClN4O2S and a molecular weight of 453.75 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID137071064
Molecular FormulaC17H14BrClN4O2S
Molecular Weight453.75 g/mol
Exact Mass451.97
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C17H14BrClN4O2S/c1-23-16(13-8-10(18)2-7-14(13)24)21-22-17(23)26-9-15(25)20-12-5-3-11(19)4-6-12/h2-8,24H,9H2,1H3,(H,20,25)
InChIKeyGUBFJLYEMVIHLD-UHFFFAOYSA-N
XLogP4.33
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 137144547
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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2237205
N-(4-bromo-3-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369170
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058405
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
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 135590046
N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880713
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046564

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 137071064) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(Br)ccc1O.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is GUBFJLYEMVIHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O2S/c1-23-16(13-8-10(18)2-7-14(13)24)21-22-17(23)26-9-15(25)20-12-5-3-11(19)4-6-12/h2-8,24H,9H2,1H3,(H,20,25).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 453.75 g/mol, XLogP of 4.33, 5 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 137071064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).