2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide

C21H22BrFN4OS — CID 55586469

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C21H22BrFN4OS/c1-3-26(13-17-11-18(22)9-10-19(17)23)20(28)14-29-21-25-24-15(2)27(21)12-16-7-5-4-6-8-16/h4-11H,3,12-14H2,1-2H3
InChIKeyITBIGOXROIQSHV-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.68
Rot. Bonds8

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide (PubChem CID 55586469) has the molecular formula C21H22BrFN4OS and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide
PubChem CID55586469
Molecular FormulaC21H22BrFN4OS
Molecular Weight477.40 g/mol
Exact Mass476.07
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C21H22BrFN4OS/c1-3-26(13-17-11-18(22)9-10-19(17)23)20(28)14-29-21-25-24-15(2)27(21)12-16-7-5-4-6-8-16/h4-11H,3,12-14H2,1-2H3
InChIKeyITBIGOXROIQSHV-UHFFFAOYSA-N
XLogP4.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 112821940
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
N-benzyl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78854662
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 40918479
N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 35794693
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 35625345
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 27953629
N-benzyl-N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55304463
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide (CID 55586469) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide is CCN(Cc1cc(Br)ccc1F)C(=O)CSc1nnc(C)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide?
The InChIKey is ITBIGOXROIQSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4OS/c1-3-26(13-17-11-18(22)9-10-19(17)23)20(28)14-29-21-25-24-15(2)27(21)12-16-7-5-4-6-8-16/h4-11H,3,12-14H2,1-2H3.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide has a molecular weight of 477.40 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide is sourced from PubChem (CID 55586469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).