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

C19H17BrN4O3S — CID 137144447

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2O)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C19H17BrN4O3S/c1-2-9-24-18(13-10-12(20)7-8-15(13)25)22-23-19(24)28-11-17(27)21-14-5-3-4-6-16(14)26/h2-8,10,25-26H,1,9,11H2,(H,21,27)
InChIKeyUQGJQUMUHGYAQM-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.04
Rot. Bonds7

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

2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide (PubChem CID 137144447) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
PubChem CID137144447
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2O)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C19H17BrN4O3S/c1-2-9-24-18(13-10-12(20)7-8-15(13)25)22-23-19(24)28-11-17(27)21-14-5-3-4-6-16(14)26/h2-8,10,25-26H,1,9,11H2,(H,21,27)
InChIKeyUQGJQUMUHGYAQM-UHFFFAOYSA-N
XLogP4.04
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 137130162
N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137130277
2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 137071028
N-(4-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2209449
2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 2979492
N-(3-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058399
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19728308
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 137058543
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058452
N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45007093
N-(4-bromo-2-chlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19728040
2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19729523

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide (CID 137144447) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2O)nnc1-c1cc(Br)ccc1O.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The InChIKey is UQGJQUMUHGYAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-2-9-24-18(13-10-12(20)7-8-15(13)25)22-23-19(24)28-11-17(27)21-14-5-3-4-6-16(14)26/h2-8,10,25-26H,1,9,11H2,(H,21,27).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide has a molecular weight of 461.34 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 137144447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).