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

C23H24N4OS — CID 3347124

IUPAC3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)cc1
InChIInChI=1S/C23H24N4OS/c1-3-5-14-28-17-12-10-16(11-13-17)21-15-19(18-8-6-7-9-20(18)24-21)22-25-26-23(29)27(22)4-2/h6-13,15H,3-5,14H2,1-2H3,(H,26,29)
InChIKeyLFMRMCUXVXLUIG-UHFFFAOYSA-N
MW404.54 g/mol
LogP6.02
Rot. Bonds7

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

3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 3347124) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID3347124
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)cc1
InChIInChI=1S/C23H24N4OS/c1-3-5-14-28-17-12-10-16(11-13-17)21-15-19(18-8-6-7-9-20(18)24-21)22-25-26-23(29)27(22)4-2/h6-13,15H,3-5,14H2,1-2H3,(H,26,29)
InChIKeyLFMRMCUXVXLUIG-UHFFFAOYSA-N
XLogP6.02
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 998907
3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 7026725
2-(4-butoxyphenyl)quinolin-4-amine
CID 95493431
3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27520431
4-methoxy-2-(4-propoxyphenyl)quinoline
CID 53466443
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid
CID 17466697
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
CID 44758620
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
N,N-dimethyl-2-[2-(4-propoxyphenyl)quinolin-4-yl]oxyethanamine
CID 71734010
[2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
CID 4684967

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 3347124) is 3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCCCOc1ccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)cc1.
What is the InChIKey of 3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LFMRMCUXVXLUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-3-5-14-28-17-12-10-16(11-13-17)21-15-19(18-8-6-7-9-20(18)24-21)22-25-26-23(29)27(22)4-2/h6-13,15H,3-5,14H2,1-2H3,(H,26,29).
What are the key properties of 3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 404.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3347124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).