1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H18N4O2S — CID 653695

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCCc2ccccc21
InChIInChI=1S/C19H18N4O2S/c24-16-10-4-2-8-14(16)18-20-19(22-21-18)26-12-17(25)23-11-5-7-13-6-1-3-9-15(13)23/h1-4,6,8-10,24H,5,7,11-12H2,(H,20,21,22)
InChIKeyLCVTUJSVPBFKAI-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.25
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 653695) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID653695
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCCc2ccccc21
InChIInChI=1S/C19H18N4O2S/c24-16-10-4-2-8-14(16)18-20-19(22-21-18)26-12-17(25)23-11-5-7-13-6-1-3-9-15(13)23/h1-4,6,8-10,24H,5,7,11-12H2,(H,20,21,22)
InChIKeyLCVTUJSVPBFKAI-UHFFFAOYSA-N
XLogP3.25
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-Ethyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-acetamide
CID 1143135
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-methylphenyl)acetamide
CID 2227121
N-Cyclohexyl-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 856410
N-(2-ethylphenyl)-2-{[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
CID 1115038
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1116653
N-(2,3-Dimethylphenyl)-2-((3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl)thio)acetamide
CID 1116656
N-(3-chlorophenyl)-2-{[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
CID 1132721
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluoro-5-methylphenyl)acetamide
CID 2991689
2-{[4-allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135490275
N-(2-chlorophenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136094755
N-(4-butylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136094756
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 136094757

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 653695) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LCVTUJSVPBFKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-16-10-4-2-8-14(16)18-20-19(22-21-18)26-12-17(25)23-11-5-7-13-6-1-3-9-15(13)23/h1-4,6,8-10,24H,5,7,11-12H2,(H,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 366.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 653695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).