3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole

C14H13N5O3 — CID 138013571

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole
SMILESc1ccc2c(c1)OCC(c1noc(CCc3cn[nH]n3)n1)O2
InChIInChI=1S/C14H13N5O3/c1-2-4-11-10(3-1)20-8-12(21-11)14-16-13(22-18-14)6-5-9-7-15-19-17-9/h1-4,7,12H,5-6,8H2,(H,15,17,19)
InChIKeyCSFMZJGEZJVILK-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.49
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 138013571) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole
PubChem CID138013571
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole
SMILESc1ccc2c(c1)OCC(c1noc(CCc3cn[nH]n3)n1)O2
InChIInChI=1S/C14H13N5O3/c1-2-4-11-10(3-1)20-8-12(21-11)14-16-13(22-18-14)6-5-9-7-15-19-17-9/h1-4,7,12H,5-6,8H2,(H,15,17,19)
InChIKeyCSFMZJGEZJVILK-UHFFFAOYSA-N
XLogP1.49
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65351994
5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile
CID 167867410
5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
CID 65353525
(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915342
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
CID 61277728
N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
CID 65351587
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidin-4-yl]methanol
CID 65351888
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81164247
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97330359
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191926
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 65351595

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole (CID 138013571) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole is c1ccc2c(c1)OCC(c1noc(CCc3cn[nH]n3)n1)O2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is CSFMZJGEZJVILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-2-4-11-10(3-1)20-8-12(21-11)14-16-13(22-18-14)6-5-9-7-15-19-17-9/h1-4,7,12H,5-6,8H2,(H,15,17,19).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 299.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 138013571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).