N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H26N4O2S — CID 55717117

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)NCCOc1c(C)cccc1C
InChIInChI=1S/C22H26N4O2S/c1-4-18-10-5-6-11-19(18)26-15-24-25-22(26)29-14-20(27)23-12-13-28-21-16(2)8-7-9-17(21)3/h5-11,15H,4,12-14H2,1-3H3,(H,23,27)
InChIKeyRPEAKHYPWGHCTN-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.73
Rot. Bonds9

About N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55717117) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55717117
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)NCCOc1c(C)cccc1C
InChIInChI=1S/C22H26N4O2S/c1-4-18-10-5-6-11-19(18)26-15-24-25-22(26)29-14-20(27)23-12-13-28-21-16(2)8-7-9-17(21)3/h5-11,15H,4,12-14H2,1-3H3,(H,23,27)
InChIKeyRPEAKHYPWGHCTN-UHFFFAOYSA-N
XLogP3.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-diphenylpropyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424625
ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287
N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55909002
N-(2-cyanoethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257613
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 55888625
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(methoxymethyl)phenyl]acetamide
CID 55714866
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide
CID 34645686
N-(1,1-diphenylpropan-2-yl)-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46435300
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 32817713
N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7262940

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55717117) is N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccccc1-n1cnnc1SCC(=O)NCCOc1c(C)cccc1C.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RPEAKHYPWGHCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-18-10-5-6-11-19(18)26-15-24-25-22(26)29-14-20(27)23-12-13-28-21-16(2)8-7-9-17(21)3/h5-11,15H,4,12-14H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55717117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).