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

C17H12N4O2 — CID 95910199

IUPAC4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
SMILESCc1ccc(-c2noc(-c3n[nH]c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C17H12N4O2/c1-10-6-8-11(9-7-10)15-18-17(23-21-15)14-12-4-2-3-5-13(12)16(22)20-19-14/h2-9H,1H3,(H,20,22)
InChIKeyNFKQJXQZTRDKIV-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.95
Rot. Bonds2

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

4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one (PubChem CID 95910199) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
PubChem CID95910199
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
SMILESCc1ccc(-c2noc(-c3n[nH]c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C17H12N4O2/c1-10-6-8-11(9-7-10)15-18-17(23-21-15)14-12-4-2-3-5-13(12)16(22)20-19-14/h2-9H,1H3,(H,20,22)
InChIKeyNFKQJXQZTRDKIV-UHFFFAOYSA-N
XLogP2.95
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
CID 52940422
5-(1H-indazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 141467446
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 53082896
2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928378
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
3-(3-fluorophenyl)-5-(1H-indazol-3-yl)-1,2,4-oxadiazole
CID 56770576
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 62793211

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one (CID 95910199) is 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one is Cc1ccc(-c2noc(-c3n[nH]c(=O)c4ccccc34)n2)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
The InChIKey is NFKQJXQZTRDKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-10-6-8-11(9-7-10)15-18-17(23-21-15)14-12-4-2-3-5-13(12)16(22)20-19-14/h2-9H,1H3,(H,20,22).
What are the key properties of 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one has a molecular weight of 304.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 95910199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).