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

C13H13BrN4O2S — CID 2209246

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C13H13BrN4O2S/c1-2-5-18-12(9-6-8(14)3-4-10(9)19)16-17-13(18)21-7-11(15)20/h2-4,6,19H,1,5,7H2,(H2,15,20)
InChIKeyDDSJJZCWNQBUJC-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.18
Rot. Bonds6

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

2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2209246) has the molecular formula C13H13BrN4O2S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2209246
Molecular FormulaC13H13BrN4O2S
Molecular Weight369.24 g/mol
Exact Mass367.99
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C13H13BrN4O2S/c1-2-5-18-12(9-6-8(14)3-4-10(9)19)16-17-13(18)21-7-11(15)20/h2-4,6,19H,1,5,7H2,(H2,15,20)
InChIKeyDDSJJZCWNQBUJC-UHFFFAOYSA-N
XLogP2.18
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2206516
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276
2-({[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 2211994
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649373
2-{[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 645077
N-cyclohexyl-2-{[5-(2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 135547365
2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(tert-butyl)acetamide
CID 894609
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136271324
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethanone
CID 2987247
N'-[(E)-(5-Bromo-2-methoxyphenyl)methylidene]-2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetohydrazide
CID 6891939
2-((5-(4-Bromophenyl)-4-(2-methyl-2-propenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E)-(3-hydroxyphenyl)methylidene)acetohydrazide
CID 9593783

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]acetamide?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2209246) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(N)=O)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]acetamide?
The InChIKey is DDSJJZCWNQBUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S/c1-2-5-18-12(9-6-8(14)3-4-10(9)19)16-17-13(18)21-7-11(15)20/h2-4,6,19H,1,5,7H2,(H2,15,20).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 369.24 g/mol, XLogP of 2.18, 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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2209246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).