5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid

C13H10N4O2 — CID 28811187

IUPAC5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cccc2ncccc12
InChIInChI=1S/C13H10N4O2/c1-8-12(13(18)19)15-16-17(8)11-6-2-5-10-9(11)4-3-7-14-10/h2-7H,1H3,(H,18,19)
InChIKeyNNNPILZCTONAAQ-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.82
Rot. Bonds2

About 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid

5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid (PubChem CID 28811187) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid
PubChem CID28811187
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cccc2ncccc12
InChIInChI=1S/C13H10N4O2/c1-8-12(13(18)19)15-16-17(8)11-6-2-5-10-9(11)4-3-7-14-10/h2-7H,1H3,(H,18,19)
InChIKeyNNNPILZCTONAAQ-UHFFFAOYSA-N
XLogP1.82
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid (CID 28811187) is 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1cccc2ncccc12.
What is the InChIKey of 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid?
The InChIKey is NNNPILZCTONAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-8-12(13(18)19)15-16-17(8)11-6-2-5-10-9(11)4-3-7-14-10/h2-7H,1H3,(H,18,19).
What are the key properties of 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid?
5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-quinolin-5-yltriazole-4-carboxylic acid is sourced from PubChem (CID 28811187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).