2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C20H18BrN5O2S — CID 19729523

IUPAC2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN5O2S/c1-2-11-26-19(13-7-9-14(21)10-8-13)24-25-20(26)29-12-17(27)23-16-6-4-3-5-15(16)18(22)28/h2-10H,1,11-12H2,(H2,22,28)(H,23,27)
InChIKeyRRRZMISMNYTFSX-UHFFFAOYSA-N
MW472.37 g/mol
LogP3.72
Rot. Bonds8

About 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 19729523) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID19729523
Molecular FormulaC20H18BrN5O2S
Molecular Weight472.37 g/mol
Exact Mass471.04
IUPAC Name2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN5O2S/c1-2-11-26-19(13-7-9-14(21)10-8-13)24-25-20(26)29-12-17(27)23-16-6-4-3-5-15(16)18(22)28/h2-10H,1,11-12H2,(H2,22,28)(H,23,27)
InChIKeyRRRZMISMNYTFSX-UHFFFAOYSA-N
XLogP3.72
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 53.72
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

2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19733118
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126361067
N-(4-bromo-2-chlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19728040
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 19729499
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2575354
N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30069653
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-hydroxyphenyl)acetamide
CID 137144447
ethyl 4-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19729521
N-(4-bromophenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378551
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19729738
N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2203372

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 19729523) is 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is RRRZMISMNYTFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c1-2-11-26-19(13-7-9-14(21)10-8-13)24-25-20(26)29-12-17(27)23-16-6-4-3-5-15(16)18(22)28/h2-10H,1,11-12H2,(H2,22,28)(H,23,27).
What are the key properties of 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 472.37 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 19729523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).