9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid

C18H14N4O3 — CID 25006146

IUPAC9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
SMILESCn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3Cc1ccccc1
InChIInChI=1S/C18H14N4O3/c1-21-14-8-7-12-16(15(14)19-20-21)22(9-11-5-3-2-4-6-11)10-13(17(12)23)18(24)25/h2-8,10H,9H2,1H3,(H,24,25)
InChIKeyYWNXMTZFZKOOFJ-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.03
Rot. Bonds3

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

9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid (PubChem CID 25006146) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
PubChem CID25006146
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
SMILESCn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3Cc1ccccc1
InChIInChI=1S/C18H14N4O3/c1-21-14-8-7-12-16(15(14)19-20-21)22(9-11-5-3-2-4-6-11)10-13(17(12)23)18(24)25/h2-8,10H,9H2,1H3,(H,24,25)
InChIKeyYWNXMTZFZKOOFJ-UHFFFAOYSA-N
XLogP2.03
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-6-oxo-9-(2-phenylethyl)triazolo[4,5-h]quinoline-7-carboxylic acid
CID 25006149
3,9-diethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
CID 10446688
ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
CID 25006913
7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid
CID 18448975
8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225486
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
CID 79354862
8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46225417
8-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232368
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
CID 146000458

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
The IUPAC name of 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid (CID 25006146) is 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid.
What is the SMILES notation for 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
The canonical SMILES for 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid is Cn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
The InChIKey is YWNXMTZFZKOOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-21-14-8-7-12-16(15(14)19-20-21)22(9-11-5-3-2-4-6-11)10-13(17(12)23)18(24)25/h2-8,10H,9H2,1H3,(H,24,25).
What are the key properties of 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid has a molecular weight of 334.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid is sourced from PubChem (CID 25006146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).