(3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C13H15N3O4 — CID 166189959

IUPAC(3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc2n[nH]c(=O)n2c1
InChIInChI=1S/C13H15N3O4/c1-13(2,3)9(17)7-20-11(18)8-4-5-10-14-15-12(19)16(10)6-8/h4-6H,7H2,1-3H3,(H,15,19)
InChIKeyKVLLJAKKZUAQHJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.79
Rot. Bonds3

About (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

(3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 166189959) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID166189959
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc2n[nH]c(=O)n2c1
InChIInChI=1S/C13H15N3O4/c1-13(2,3)9(17)7-20-11(18)8-4-5-10-14-15-12(19)16(10)6-8/h4-6H,7H2,1-3H3,(H,15,19)
InChIKeyKVLLJAKKZUAQHJ-UHFFFAOYSA-N
XLogP0.79
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 166189959) is (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is CC(C)(C)C(=O)COC(=O)c1ccc2n[nH]c(=O)n2c1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is KVLLJAKKZUAQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-13(2,3)9(17)7-20-11(18)8-4-5-10-14-15-12(19)16(10)6-8/h4-6H,7H2,1-3H3,(H,15,19).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
(3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 166189959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).