6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid

C21H16N6O5 — CID 139493946

IUPAC6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)O)cn4)nn23)no1
InChIInChI=1S/C21H16N6O5/c1-30-11-14-8-17(26-32-14)19-24-23-18-15-4-2-3-5-16(15)20(25-27(18)19)31-10-13-7-6-12(9-22-13)21(28)29/h2-9H,10-11H2,1H3,(H,28,29)
InChIKeyOWKATXXKQJUQJC-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.75
Rot. Bonds7

About 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid

6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid (PubChem CID 139493946) has the molecular formula C21H16N6O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid
PubChem CID139493946
Molecular FormulaC21H16N6O5
Molecular Weight432.40 g/mol
Exact Mass432.12
IUPAC Name6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)O)cn4)nn23)no1
InChIInChI=1S/C21H16N6O5/c1-30-11-14-8-17(26-32-14)19-24-23-18-15-4-2-3-5-16(15)20(25-27(18)19)31-10-13-7-6-12(9-22-13)21(28)29/h2-9H,10-11H2,1H3,(H,28,29)
InChIKeyOWKATXXKQJUQJC-UHFFFAOYSA-N
XLogP2.75
TPSA137.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid (CID 139493946) is 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid is COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)O)cn4)nn23)no1.
What is the InChIKey of 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid?
The InChIKey is OWKATXXKQJUQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O5/c1-30-11-14-8-17(26-32-14)19-24-23-18-15-4-2-3-5-16(15)20(25-27(18)19)31-10-13-7-6-12(9-22-13)21(28)29/h2-9H,10-11H2,1H3,(H,28,29).
What are the key properties of 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid?
6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid has a molecular weight of 432.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139493946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).