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

C20H19BrN4O2S — CID 2206516

IUPACN-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C20H19BrN4O2S/c1-2-10-25-19(16-11-15(21)8-9-17(16)26)23-24-20(25)28-13-18(27)22-12-14-6-4-3-5-7-14/h2-9,11,26H,1,10,12-13H2,(H,22,27)
InChIKeyIWUBHPIAUAZYPF-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.01
Rot. Bonds8

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

N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2206516) has the molecular formula C20H19BrN4O2S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2206516
Molecular FormulaC20H19BrN4O2S
Molecular Weight459.37 g/mol
Exact Mass458.04
IUPAC NameN-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C20H19BrN4O2S/c1-2-10-25-19(16-11-15(21)8-9-17(16)26)23-24-20(25)28-13-18(27)22-12-14-6-4-3-5-7-14/h2-9,11,26H,1,10,12-13H2,(H,22,27)
InChIKeyIWUBHPIAUAZYPF-UHFFFAOYSA-N
XLogP4.01
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.01
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-Cyclohexyl-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 856410
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
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-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2209246
N-[(5-Bromo-2-methoxyphenyl)methyl]-2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamide
CID 16030164
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-2-({5-[(phenylamino)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)propanehydrazide
CID 135567651
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136271324

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2206516) is N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc(Br)ccc1O.
What is the InChIKey of N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IWUBHPIAUAZYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2S/c1-2-10-25-19(16-11-15(21)8-9-17(16)26)23-24-20(25)28-13-18(27)22-12-14-6-4-3-5-7-14/h2-9,11,26H,1,10,12-13H2,(H,22,27).
What are the key properties of N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.37 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2206516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).