N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide

C21H22N4O3S — CID 8708121

IUPACN-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C21H22N4O3S/c1-4-25-20(16-6-5-7-17(12-16)22-14(2)26)23-24-21(25)29-13-19(27)15-8-10-18(28-3)11-9-15/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyLTWCVIFRIRENEC-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.91
Rot. Bonds8

About N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide

N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 8708121) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID8708121
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C21H22N4O3S/c1-4-25-20(16-6-5-7-17(12-16)22-14(2)26)23-24-21(25)29-13-19(27)15-8-10-18(28-3)11-9-15/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyLTWCVIFRIRENEC-UHFFFAOYSA-N
XLogP3.91
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
2-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 92644947
1-(3,4-dihydroxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1402438
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8708498
5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 2563699
methyl 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6467002
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 92645392
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19729228
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 92645362
2-[[4-ethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 39855316

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide (CID 8708121) is N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide is CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is LTWCVIFRIRENEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-25-20(16-6-5-7-17(12-16)22-14(2)26)23-24-21(25)29-13-19(27)15-8-10-18(28-3)11-9-15/h5-12H,4,13H2,1-3H3,(H,22,26).
What are the key properties of N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 8708121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).