N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21BrN4O2S — CID 21378959

IUPACN-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OCc2nc(SCC(=O)Nc3ccc(Br)c(C)c3)n[nH]2)cc1
InChIInChI=1S/C20H21BrN4O2S/c1-3-14-4-7-16(8-5-14)27-11-18-23-20(25-24-18)28-12-19(26)22-15-6-9-17(21)13(2)10-15/h4-10H,3,11-12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyWGBQZYXSFATJJK-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.75
Rot. Bonds8

About N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21378959) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21378959
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OCc2nc(SCC(=O)Nc3ccc(Br)c(C)c3)n[nH]2)cc1
InChIInChI=1S/C20H21BrN4O2S/c1-3-14-4-7-16(8-5-14)27-11-18-23-20(25-24-18)28-12-19(26)22-15-6-9-17(21)13(2)10-15/h4-10H,3,11-12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyWGBQZYXSFATJJK-UHFFFAOYSA-N
XLogP4.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

3-[[2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378964
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378693
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2118314
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
N-(3,5-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378674
N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378700
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2078359
N-(3-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634928
N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237363

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21378959) is N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(OCc2nc(SCC(=O)Nc3ccc(Br)c(C)c3)n[nH]2)cc1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WGBQZYXSFATJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c1-3-14-4-7-16(8-5-14)27-11-18-23-20(25-24-18)28-12-19(26)22-15-6-9-17(21)13(2)10-15/h4-10H,3,11-12H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 461.39 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21378959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).