2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one

C14H14N4O2 — CID 72875076

IUPAC2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one
SMILESCC(C)c1noc(Cn2ncc3ccccc3c2=O)n1
InChIInChI=1S/C14H14N4O2/c1-9(2)13-16-12(20-17-13)8-18-14(19)11-6-4-3-5-10(11)7-15-18/h3-7,9H,8H2,1-2H3
InChIKeySBGPSMKGSHKSBU-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.95
Rot. Bonds3

About 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one

2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one (PubChem CID 72875076) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one
PubChem CID72875076
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one
SMILESCC(C)c1noc(Cn2ncc3ccccc3c2=O)n1
InChIInChI=1S/C14H14N4O2/c1-9(2)13-16-12(20-17-13)8-18-14(19)11-6-4-3-5-10(11)7-15-18/h3-7,9H,8H2,1-2H3
InChIKeySBGPSMKGSHKSBU-UHFFFAOYSA-N
XLogP1.95
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one (CID 72875076) is 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one is CC(C)c1noc(Cn2ncc3ccccc3c2=O)n1.
What is the InChIKey of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one?
The InChIKey is SBGPSMKGSHKSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9(2)13-16-12(20-17-13)8-18-14(19)11-6-4-3-5-10(11)7-15-18/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one?
2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one has a molecular weight of 270.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 72875076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).