ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate

C21H20N4O3 — CID 25006913

IUPACethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(ccc3c2nnn3Cc2ccccc2)c1=O
InChIInChI=1S/C21H20N4O3/c1-3-24-13-16(21(27)28-4-2)20(26)15-10-11-17-18(19(15)24)22-23-25(17)12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyJFJOELPIKILBHO-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.99
Rot. Bonds5

About ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate

ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate (PubChem CID 25006913) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
PubChem CID25006913
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(ccc3c2nnn3Cc2ccccc2)c1=O
InChIInChI=1S/C21H20N4O3/c1-3-24-13-16(21(27)28-4-2)20(26)15-10-11-17-18(19(15)24)22-23-25(17)12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyJFJOELPIKILBHO-UHFFFAOYSA-N
XLogP2.99
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,9-diethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
CID 10446688
9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
CID 25006146
ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate
CID 68710134
ethyl 4-ethoxy-9-ethyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
CID 146001120
3-methyl-6-oxo-9-(2-phenylethyl)triazolo[4,5-h]quinoline-7-carboxylic acid
CID 25006149
ethyl 7-(4-benzylpiperazin-1-yl)-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylate
CID 12804054
ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate
CID 159602543
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 1-ethyl-7-methyl-4-oxo-6-phenyl-1,8-naphthyridine-3-carboxylate
CID 15414746
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
The IUPAC name of ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate (CID 25006913) is ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
The canonical SMILES for ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate is CCOC(=O)c1cn(CC)c2c(ccc3c2nnn3Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
The InChIKey is JFJOELPIKILBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-24-13-16(21(27)28-4-2)20(26)15-10-11-17-18(19(15)24)22-23-25(17)12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate is sourced from PubChem (CID 25006913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).