3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione

C21H20N4OS — CID 998907

IUPAC3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)c1
InChIInChI=1S/C21H20N4OS/c1-3-25-20(23-24-21(25)27)17-13-19(22-18-11-6-5-10-16(17)18)14-8-7-9-15(12-14)26-4-2/h5-13H,3-4H2,1-2H3,(H,24,27)
InChIKeyCGLMMUNUGSJUJK-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.24
Rot. Bonds5

About 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 998907) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID998907
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)c1
InChIInChI=1S/C21H20N4OS/c1-3-25-20(23-24-21(25)27)17-13-19(22-18-11-6-5-10-16(17)18)14-8-7-9-15(12-14)26-4-2/h5-13H,3-4H2,1-2H3,(H,24,27)
InChIKeyCGLMMUNUGSJUJK-UHFFFAOYSA-N
XLogP5.24
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3347124
3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 7026725
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82447844
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylquinoline
CID 30695364
3-(3-ethoxyphenyl)-4-(1H-indol-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 3852870
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
2-(3-ethoxyphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 1011517
4-ethyl-3-(5-methyl-4-phenylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 3347934
3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27520431
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 748123

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 998907) is 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)c1.
What is the InChIKey of 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CGLMMUNUGSJUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-3-25-20(23-24-21(25)27)17-13-19(22-18-11-6-5-10-16(17)18)14-8-7-9-15(12-14)26-4-2/h5-13H,3-4H2,1-2H3,(H,24,27).
What are the key properties of 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 376.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 998907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).