1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate

C20H16N4O2S — CID 175199508

IUPAC1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C20H16N4O2S/c1-13(26-19(25)15-8-3-2-4-9-15)24-18(22-23-20(24)27)17-12-11-14-7-5-6-10-16(14)21-17/h2-13H,1H3,(H,23,27)
InChIKeyXYDORHRJAFTVLC-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.53
Rot. Bonds4

About 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate

1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate (PubChem CID 175199508) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate.

Molecular Properties

Compound Name1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate
PubChem CID175199508
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C20H16N4O2S/c1-13(26-19(25)15-8-3-2-4-9-15)24-18(22-23-20(24)27)17-12-11-14-7-5-6-10-16(14)21-17/h2-13H,1H3,(H,23,27)
InChIKeyXYDORHRJAFTVLC-UHFFFAOYSA-N
XLogP4.53
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389976
1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 892532
4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 16761529
(4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
CID 172564066
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
2-quinolin-2-ylquinoline-6-carboxylic acid
CID 177243847
4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113486553
(2-hydroxy-2-phenyl-1-quinolin-2-ylethenyl) benzoate
CID 3579145
1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate
CID 10229633
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione
CID 46238049

Frequently Asked Questions

What is the IUPAC name of 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate?
The IUPAC name of 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate (CID 175199508) is 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate.
What is the SMILES notation for 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate?
The canonical SMILES for 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate is CC(OC(=O)c1ccccc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S.
What is the InChIKey of 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate?
The InChIKey is XYDORHRJAFTVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-13(26-19(25)15-8-3-2-4-9-15)24-18(22-23-20(24)27)17-12-11-14-7-5-6-10-16(14)21-17/h2-13H,1H3,(H,23,27).
What are the key properties of 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate?
1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate has a molecular weight of 376.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl benzoate is sourced from PubChem (CID 175199508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).