2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid

C13H16N4O3 — CID 62119804

IUPAC2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESCc1cc(=O)n(C(C)c2nncn2C)c(C)c1C(=O)O
InChIInChI=1S/C13H16N4O3/c1-7-5-10(18)17(8(2)11(7)13(19)20)9(3)12-15-14-6-16(12)4/h5-6,9H,1-4H3,(H,19,20)
InChIKeyRCYBENCCKCQMNL-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.90
Rot. Bonds3

About 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid

2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 62119804) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID62119804
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESCc1cc(=O)n(C(C)c2nncn2C)c(C)c1C(=O)O
InChIInChI=1S/C13H16N4O3/c1-7-5-10(18)17(8(2)11(7)13(19)20)9(3)12-15-14-6-16(12)4/h5-6,9H,1-4H3,(H,19,20)
InChIKeyRCYBENCCKCQMNL-UHFFFAOYSA-N
XLogP0.90
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid (CID 62119804) is 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid is Cc1cc(=O)n(C(C)c2nncn2C)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is RCYBENCCKCQMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-7-5-10(18)17(8(2)11(7)13(19)20)9(3)12-15-14-6-16(12)4/h5-6,9H,1-4H3,(H,19,20).
What are the key properties of 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 62119804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).