2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole

C15H16N4O2 — CID 53499385

IUPAC2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(COc2nncc3ccccc23)o1
InChIInChI=1S/C15H16N4O2/c1-15(2,3)14-19-17-12(21-14)9-20-13-11-7-5-4-6-10(11)8-16-18-13/h4-8H,9H2,1-3H3
InChIKeyAUMJSZDMQCUKNS-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.89
Rot. Bonds3

About 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole

2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole (PubChem CID 53499385) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole
PubChem CID53499385
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(COc2nncc3ccccc23)o1
InChIInChI=1S/C15H16N4O2/c1-15(2,3)14-19-17-12(21-14)9-20-13-11-7-5-4-6-10(11)8-16-18-13/h4-8H,9H2,1-3H3
InChIKeyAUMJSZDMQCUKNS-UHFFFAOYSA-N
XLogP2.89
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole (CID 53499385) is 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole is CC(C)(C)c1nnc(COc2nncc3ccccc23)o1.
What is the InChIKey of 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole?
The InChIKey is AUMJSZDMQCUKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-15(2,3)14-19-17-12(21-14)9-20-13-11-7-5-4-6-10(11)8-16-18-13/h4-8H,9H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole?
2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole has a molecular weight of 284.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(phthalazin-1-yloxymethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53499385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).