5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole

C13H10N4O3 — CID 53193097

IUPAC5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1cn(Cc2noc(-c3ccc4c(c3)OCO4)n2)cn1
InChIInChI=1S/C13H10N4O3/c1-2-10-11(19-8-18-10)5-9(1)13-15-12(16-20-13)6-17-4-3-14-7-17/h1-5,7H,6,8H2
InChIKeyZIQXVTLXDMHJAH-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.71
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole

5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 53193097) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID53193097
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1cn(Cc2noc(-c3ccc4c(c3)OCO4)n2)cn1
InChIInChI=1S/C13H10N4O3/c1-2-10-11(19-8-18-10)5-9(1)13-15-12(16-20-13)6-17-4-3-14-7-17/h1-5,7H,6,8H2
InChIKeyZIQXVTLXDMHJAH-UHFFFAOYSA-N
XLogP1.71
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole (CID 53193097) is 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole is c1cn(Cc2noc(-c3ccc4c(c3)OCO4)n2)cn1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is ZIQXVTLXDMHJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-2-10-11(19-8-18-10)5-9(1)13-15-12(16-20-13)6-17-4-3-14-7-17/h1-5,7H,6,8H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 270.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53193097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).