4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole

C14H16ClN3O2 — CID 112717208

IUPAC4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole
SMILESCCn1cc(CCc2cc3c(cc2Cl)OCCO3)nn1
InChIInChI=1S/C14H16ClN3O2/c1-2-18-9-11(16-17-18)4-3-10-7-13-14(8-12(10)15)20-6-5-19-13/h7-9H,2-6H2,1H3
InChIKeyFZABDFMRYBOIMP-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.51
Rot. Bonds4

About 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole

4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole (PubChem CID 112717208) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole.

Molecular Properties

Compound Name4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole
PubChem CID112717208
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole
SMILESCCn1cc(CCc2cc3c(cc2Cl)OCCO3)nn1
InChIInChI=1S/C14H16ClN3O2/c1-2-18-9-11(16-17-18)4-3-10-7-13-14(8-12(10)15)20-6-5-19-13/h7-9H,2-6H2,1H3
InChIKeyFZABDFMRYBOIMP-UHFFFAOYSA-N
XLogP2.51
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole
CID 112717193
2-(1-ethyltriazol-4-yl)ethanesulfonyl chloride
CID 84789431
2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol
CID 66270739
2-[2-(1-ethyltriazol-4-yl)ethyl]-4-methylphenol
CID 112717284
4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole
CID 112719250
1-ethyl-4-[2-(4-methoxy-2-methylphenyl)ethyl]triazole
CID 112719041
1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole
CID 112718225
[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine
CID 62053944
bis(1,4-diethyltriazole);ethane
CID 160569546
4-[(1-ethyltriazol-4-yl)methyl]morpholine
CID 171649254
4-[2-(1-ethyltriazol-4-yl)ethyl]-2-(hydroxymethyl)phenol
CID 112717063
1-ethyl-4-(2-propoxyethyl)triazole
CID 162703060

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole?
The IUPAC name of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole (CID 112717208) is 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole.
What is the SMILES notation for 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole?
The canonical SMILES for 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole is CCn1cc(CCc2cc3c(cc2Cl)OCCO3)nn1.
What is the InChIKey of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole?
The InChIKey is FZABDFMRYBOIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-2-18-9-11(16-17-18)4-3-10-7-13-14(8-12(10)15)20-6-5-19-13/h7-9H,2-6H2,1H3.
What are the key properties of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole?
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole has a molecular weight of 293.75 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole is sourced from PubChem (CID 112717208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).