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

C16H18BrN5O2S — CID 27940963

IUPACN-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C16H18BrN5O2S/c1-3-8-22-11(2)20-21-16(22)25-10-15(24)18-9-14(23)19-13-7-5-4-6-12(13)17/h3-7H,1,8-10H2,2H3,(H,18,24)(H,19,23)
InChIKeyFLKCFFDFVQMFEJ-UHFFFAOYSA-N
MW424.32 g/mol
LogP2.38
Rot. Bonds8

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

N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 27940963) has the molecular formula C16H18BrN5O2S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID27940963
Molecular FormulaC16H18BrN5O2S
Molecular Weight424.32 g/mol
Exact Mass423.04
IUPAC NameN-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C16H18BrN5O2S/c1-3-8-22-11(2)20-21-16(22)25-10-15(24)18-9-14(23)19-13-7-5-4-6-12(13)17/h3-7H,1,8-10H2,2H3,(H,18,24)(H,19,23)
InChIKeyFLKCFFDFVQMFEJ-UHFFFAOYSA-N
XLogP2.38
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 52.38
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-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30069653
N-(2-bromophenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2043457
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide
CID 2603961
N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136375
N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 24559295
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518061
N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2504027
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 78801003
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-bromophenyl)acetamide
CID 55397991
N-(2,6-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7420923
3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (CID 27940963) is N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is C=CCn1c(C)nnc1SCC(=O)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is FLKCFFDFVQMFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2S/c1-3-8-22-11(2)20-21-16(22)25-10-15(24)18-9-14(23)19-13-7-5-4-6-12(13)17/h3-7H,1,8-10H2,2H3,(H,18,24)(H,19,23).
What are the key properties of N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 424.32 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 27940963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).