2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

C26H25BrN4O3S — CID 2368284

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C26H25BrN4O3S/c1-3-33-22-15-11-21(12-16-22)31-24(17-34-23-13-9-19(27)10-14-23)28-29-26(31)35-18-25(32)30(2)20-7-5-4-6-8-20/h4-16H,3,17-18H2,1-2H3
InChIKeyMGGKCVIUJGEPSR-UHFFFAOYSA-N
MW553.48 g/mol
LogP5.76
Rot. Bonds10

About 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 2368284) has the molecular formula C26H25BrN4O3S and a molecular weight of 553.48 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID2368284
Molecular FormulaC26H25BrN4O3S
Molecular Weight553.48 g/mol
Exact Mass552.08
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C26H25BrN4O3S/c1-3-33-22-15-11-21(12-16-22)31-24(17-34-23-13-9-19(27)10-14-23)28-29-26(31)35-18-25(32)30(2)20-7-5-4-6-8-20/h4-16H,3,17-18H2,1-2H3
InChIKeyMGGKCVIUJGEPSR-UHFFFAOYSA-N
XLogP5.76
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide with MolForge

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Related Compounds

2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 1313677
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 28697025
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 112783979
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4842354
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 98417593
N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375838
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 5097556
3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35149837
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3168531

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 2368284) is 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCC(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is MGGKCVIUJGEPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O3S/c1-3-33-22-15-11-21(12-16-22)31-24(17-34-23-13-9-19(27)10-14-23)28-29-26(31)35-18-25(32)30(2)20-7-5-4-6-8-20/h4-16H,3,17-18H2,1-2H3.
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 553.48 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 2368284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).