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

C20H18N4O3 — CID 25006908

IUPACethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2c(ccc3c2nnn3C)c1=O
InChIInChI=1S/C20H18N4O3/c1-3-27-20(26)15-12-24(11-13-7-5-4-6-8-13)18-14(19(15)25)9-10-16-17(18)21-22-23(16)2/h4-10,12H,3,11H2,1-2H3
InChIKeyITBSPBZDHPKVTO-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.51
Rot. Bonds4

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

ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate (PubChem CID 25006908) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
PubChem CID25006908
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Nameethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2c(ccc3c2nnn3C)c1=O
InChIInChI=1S/C20H18N4O3/c1-3-27-20(26)15-12-24(11-13-7-5-4-6-8-13)18-14(19(15)25)9-10-16-17(18)21-22-23(16)2/h4-10,12H,3,11H2,1-2H3
InChIKeyITBSPBZDHPKVTO-UHFFFAOYSA-N
XLogP2.51
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
The IUPAC name of ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate (CID 25006908) is ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
The canonical SMILES for ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)c2c(ccc3c2nnn3C)c1=O.
What is the InChIKey of ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
The InChIKey is ITBSPBZDHPKVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-3-27-20(26)15-12-24(11-13-7-5-4-6-8-13)18-14(19(15)25)9-10-16-17(18)21-22-23(16)2/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate is sourced from PubChem (CID 25006908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).