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

C18H14N4O2 — CID 47009329

IUPAC2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
SMILESCc1ccccc1-c1noc(Cn2ncc3ccccc3c2=O)n1
InChIInChI=1S/C18H14N4O2/c1-12-6-2-4-8-14(12)17-20-16(24-21-17)11-22-18(23)15-9-5-3-7-13(15)10-19-22/h2-10H,11H2,1H3
InChIKeyWIXQUFWSLQUUGF-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.80
Rot. Bonds3

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

2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one (PubChem CID 47009329) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
PubChem CID47009329
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
SMILESCc1ccccc1-c1noc(Cn2ncc3ccccc3c2=O)n1
InChIInChI=1S/C18H14N4O2/c1-12-6-2-4-8-14(12)17-20-16(24-21-17)11-22-18(23)15-9-5-3-7-13(15)10-19-22/h2-10H,11H2,1H3
InChIKeyWIXQUFWSLQUUGF-UHFFFAOYSA-N
XLogP2.80
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9207850
5-(indazol-1-ylmethyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 29153480
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 55305702
1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 50838371
2-[2-amino-2-(2-methylphenyl)ethyl]phthalazin-1-one
CID 16784504
4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 55617778
2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one
CID 114479051
6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrido[2,3-d]pyridazin-5-one
CID 142422054
1-(2-methoxyethyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 47021942
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
CID 79529900
N-methyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-amine
CID 81492893
2-[2-(2-methylanilino)ethyl]phthalazin-1-one
CID 62562795

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one (CID 47009329) is 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one is Cc1ccccc1-c1noc(Cn2ncc3ccccc3c2=O)n1.
What is the InChIKey of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one?
The InChIKey is WIXQUFWSLQUUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-12-6-2-4-8-14(12)17-20-16(24-21-17)11-22-18(23)15-9-5-3-7-13(15)10-19-22/h2-10H,11H2,1H3.
What are the key properties of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one?
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one has a molecular weight of 318.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 47009329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).