2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one

C21H20N4O3S — CID 17495977

IUPAC2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCCOCCSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C21H20N4O3S/c1-2-27-12-13-29-21-23-22-19(28-21)18-16-10-6-7-11-17(16)20(26)25(24-18)14-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3
InChIKeyHCJHZLJEPSNJAF-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.62
Rot. Bonds8

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

2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 17495977) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID17495977
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCCOCCSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C21H20N4O3S/c1-2-27-12-13-29-21-23-22-19(28-21)18-16-10-6-7-11-17(16)20(26)25(24-18)14-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3
InChIKeyHCJHZLJEPSNJAF-UHFFFAOYSA-N
XLogP3.62
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 17495977) is 2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one is CCOCCSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1.
What is the InChIKey of 2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is HCJHZLJEPSNJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-2-27-12-13-29-21-23-22-19(28-21)18-16-10-6-7-11-17(16)20(26)25(24-18)14-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3.
What are the key properties of 2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 408.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 17495977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).