3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole

C12H13N3O2 — CID 61277728

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(C2COc3ccccc3O2)n[nH]1
InChIInChI=1S/C12H13N3O2/c1-2-11-13-12(15-14-11)10-7-16-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,14,15)
InChIKeyZAIIYBLGIKWFHQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.88
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole (PubChem CID 61277728) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
PubChem CID61277728
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(C2COc3ccccc3O2)n[nH]1
InChIInChI=1S/C12H13N3O2/c1-2-11-13-12(15-14-11)10-7-16-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,14,15)
InChIKeyZAIIYBLGIKWFHQ-UHFFFAOYSA-N
XLogP1.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1-benzofuran-2-yl)-5-ethyl-1H-1,2,4-triazole
CID 61278537
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 65351595
(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915342
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethylpyrimidin-4-amine
CID 66303278
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65351994
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidin-4-yl]methanol
CID 65351888
4-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,5-triazin-2-amine
CID 65356241
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 138013571
5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
CID 65353525
2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidin-4-yl]ethanamine
CID 65352133
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)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740565

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole (CID 61277728) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole is CCc1nc(C2COc3ccccc3O2)n[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole?
The InChIKey is ZAIIYBLGIKWFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-11-13-12(15-14-11)10-7-16-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,14,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole has a molecular weight of 231.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 61277728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).