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

C22H20N4O4 — CID 166201398

IUPAC(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCc1cc(C)c(COC(=O)c2ccc3n[nH]c(=O)n3c2)c(OCc2ccccc2)n1
InChIInChI=1S/C22H20N4O4/c1-14-10-15(2)23-20(29-12-16-6-4-3-5-7-16)18(14)13-30-21(27)17-8-9-19-24-25-22(28)26(19)11-17/h3-11H,12-13H2,1-2H3,(H,25,28)
InChIKeyAFRXKFNOLUPJOG-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.97
Rot. Bonds6

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

(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 166201398) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Name(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID166201398
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCc1cc(C)c(COC(=O)c2ccc3n[nH]c(=O)n3c2)c(OCc2ccccc2)n1
InChIInChI=1S/C22H20N4O4/c1-14-10-15(2)23-20(29-12-16-6-4-3-5-7-16)18(14)13-30-21(27)17-8-9-19-24-25-22(28)26(19)11-17/h3-11H,12-13H2,1-2H3,(H,25,28)
InChIKeyAFRXKFNOLUPJOG-UHFFFAOYSA-N
XLogP2.97
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of (4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 166201398) is (4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for (4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for (4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is Cc1cc(C)c(COC(=O)c2ccc3n[nH]c(=O)n3c2)c(OCc2ccccc2)n1.
What is the InChIKey of (4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is AFRXKFNOLUPJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14-10-15(2)23-20(29-12-16-6-4-3-5-7-16)18(14)13-30-21(27)17-8-9-19-24-25-22(28)26(19)11-17/h3-11H,12-13H2,1-2H3,(H,25,28).
What are the key properties of (4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 166201398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).