5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

C12H9N5O3 — CID 72843274

IUPAC5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESNC(=O)c1noc(Cn2ncc3ccccc3c2=O)n1
InChIInChI=1S/C12H9N5O3/c13-10(18)11-15-9(20-16-11)6-17-12(19)8-4-2-1-3-7(8)5-14-17/h1-5H,6H2,(H2,13,18)
InChIKeyNANHKJPYEXYOQX-UHFFFAOYSA-N
MW271.24 g/mol
LogP-0.07
Rot. Bonds3

About 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 72843274) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID72843274
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESNC(=O)c1noc(Cn2ncc3ccccc3c2=O)n1
InChIInChI=1S/C12H9N5O3/c13-10(18)11-15-9(20-16-11)6-17-12(19)8-4-2-1-3-7(8)5-14-17/h1-5H,6H2,(H2,13,18)
InChIKeyNANHKJPYEXYOQX-UHFFFAOYSA-N
XLogP-0.07
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide (CID 72843274) is 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide is NC(=O)c1noc(Cn2ncc3ccccc3c2=O)n1.
What is the InChIKey of 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is NANHKJPYEXYOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c13-10(18)11-15-9(20-16-11)6-17-12(19)8-4-2-1-3-7(8)5-14-17/h1-5H,6H2,(H2,13,18).
What are the key properties of 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide?
5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 271.24 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 72843274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).