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

C17H12BrN5O2S — CID 5109617

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1n[nH]c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C17H12BrN5O2S/c18-11-5-6-14(24)12(7-11)16-21-17(23-22-16)26-9-15(25)20-13-4-2-1-3-10(13)8-19/h1-7,24H,9H2,(H,20,25)(H,21,22,23)
InChIKeyVBSPLJLFJOERDZ-UHFFFAOYSA-N
MW430.29 g/mol
LogP3.54
Rot. Bonds5

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

2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (PubChem CID 5109617) has the molecular formula C17H12BrN5O2S and a molecular weight of 430.29 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
PubChem CID5109617
Molecular FormulaC17H12BrN5O2S
Molecular Weight430.29 g/mol
Exact Mass428.99
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1n[nH]c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C17H12BrN5O2S/c18-11-5-6-14(24)12(7-11)16-21-17(23-22-16)26-9-15(25)20-13-4-2-1-3-10(13)8-19/h1-7,24H,9H2,(H,20,25)(H,21,22,23)
InChIKeyVBSPLJLFJOERDZ-UHFFFAOYSA-N
XLogP3.54
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide with MolForge

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Related Compounds

methyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3874555
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 137144485
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137144558
dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 2242110
2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 8708644
1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141186
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3552871
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 137071222
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 3372705
N-(2-cyanophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607244
N-(5-chloro-2-cyanophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21381111
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 137144629

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (CID 5109617) is 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is N#Cc1ccccc1NC(=O)CSc1n[nH]c(-c2cc(Br)ccc2O)n1.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
The InChIKey is VBSPLJLFJOERDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O2S/c18-11-5-6-14(24)12(7-11)16-21-17(23-22-16)26-9-15(25)20-13-4-2-1-3-10(13)8-19/h1-7,24H,9H2,(H,20,25)(H,21,22,23).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide has a molecular weight of 430.29 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is sourced from PubChem (CID 5109617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).