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

C17H11ClN4O2 — CID 9369120

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11ClN4O2/c18-13-7-5-11(6-8-13)16-21-20-15(24-16)10-22-17(23)14-4-2-1-3-12(14)9-19-22/h1-9H,10H2
InChIKeyVLKWLKPBIQKTAV-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.15
Rot. Bonds3

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one (PubChem CID 9369120) has the molecular formula C17H11ClN4O2 and a molecular weight of 338.75 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one
PubChem CID9369120
Molecular FormulaC17H11ClN4O2
Molecular Weight338.75 g/mol
Exact Mass338.06
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11ClN4O2/c18-13-7-5-11(6-8-13)16-21-20-15(24-16)10-22-17(23)14-4-2-1-3-12(14)9-19-22/h1-9H,10H2
InChIKeyVLKWLKPBIQKTAV-UHFFFAOYSA-N
XLogP3.15
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one (CID 9369120) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one?
The InChIKey is VLKWLKPBIQKTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O2/c18-13-7-5-11(6-8-13)16-21-20-15(24-16)10-22-17(23)14-4-2-1-3-12(14)9-19-22/h1-9H,10H2.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one has a molecular weight of 338.75 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 9369120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).