2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C21H25N5O2S — CID 656177

IUPAC2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)N(CC)CC)nnc1-c1ccccn1
InChIInChI=1S/C21H25N5O2S/c1-4-25(5-2)19(27)15-29-21-24-23-20(16-11-9-10-14-22-16)26(21)17-12-7-8-13-18(17)28-6-3/h7-14H,4-6,15H2,1-3H3
InChIKeySQIQDOKJIIXZIT-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.69
Rot. Bonds9

About 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 656177) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID656177
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)N(CC)CC)nnc1-c1ccccn1
InChIInChI=1S/C21H25N5O2S/c1-4-25(5-2)19(27)15-29-21-24-23-20(16-11-9-10-14-22-16)26(21)17-12-7-8-13-18(17)28-6-3/h7-14H,4-6,15H2,1-3H3
InChIKeySQIQDOKJIIXZIT-UHFFFAOYSA-N
XLogP3.69
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide with MolForge

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Related Compounds

N-(2-Ethoxyphenyl)-2-((4-ET-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662347
2-((4-Ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 662834
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264902
2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662828
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
CID 662853
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 663336
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264904
N-(2-Fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309421
N-(2-Methoxy-phenyl)-2-(5-pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 866190
N-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2080127

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 656177) is 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCOc1ccccc1-n1c(SCC(=O)N(CC)CC)nnc1-c1ccccn1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is SQIQDOKJIIXZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-4-25(5-2)19(27)15-29-21-24-23-20(16-11-9-10-14-22-16)26(21)17-12-7-8-13-18(17)28-6-3/h7-14H,4-6,15H2,1-3H3.
What are the key properties of 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 411.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 656177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).