2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide

C21H19N5OS — CID 53379191

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide
SMILESCCc1ccc(-c2nc(SCC(=O)Nc3cccc4cccnc34)n[nH]2)cc1
InChIInChI=1S/C21H19N5OS/c1-2-14-8-10-16(11-9-14)20-24-21(26-25-20)28-13-18(27)23-17-7-3-5-15-6-4-12-22-19(15)17/h3-12H,2,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDFBFHOAIGKWGGZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.31
Rot. Bonds6

About 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide (PubChem CID 53379191) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide
PubChem CID53379191
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide
SMILESCCc1ccc(-c2nc(SCC(=O)Nc3cccc4cccnc34)n[nH]2)cc1
InChIInChI=1S/C21H19N5OS/c1-2-14-8-10-16(11-9-14)20-24-21(26-25-20)28-13-18(27)23-17-7-3-5-15-6-4-12-22-19(15)17/h3-12H,2,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDFBFHOAIGKWGGZ-UHFFFAOYSA-N
XLogP4.31
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538483
N-(2-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914421
N-(2-acetylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538094
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
N-(2,4-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538472
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 55328346
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
N-(4-tert-butylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914417
N-(2,4-dimethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7537884
N-(2-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818642

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide (CID 53379191) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide is CCc1ccc(-c2nc(SCC(=O)Nc3cccc4cccnc34)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide?
The InChIKey is DFBFHOAIGKWGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-2-14-8-10-16(11-9-14)20-24-21(26-25-20)28-13-18(27)23-17-7-3-5-15-6-4-12-22-19(15)17/h3-12H,2,13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide has a molecular weight of 389.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-8-ylacetamide is sourced from PubChem (CID 53379191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).