1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol

C14H17N3O3 — CID 105109204

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
SMILESCCn1ncnc1CC(O)c1cccc2c1OCCO2
InChIInChI=1S/C14H17N3O3/c1-2-17-13(15-9-16-17)8-11(18)10-4-3-5-12-14(10)20-7-6-19-12/h3-5,9,11,18H,2,6-8H2,1H3
InChIKeyGWMAKCWFLDSAMM-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.35
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol (PubChem CID 105109204) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
PubChem CID105109204
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
SMILESCCn1ncnc1CC(O)c1cccc2c1OCCO2
InChIInChI=1S/C14H17N3O3/c1-2-17-13(15-9-16-17)8-11(18)10-4-3-5-12-14(10)20-7-6-19-12/h3-5,9,11,18H,2,6-8H2,1H3
InChIKeyGWMAKCWFLDSAMM-UHFFFAOYSA-N
XLogP1.35
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanol
CID 105109818
1-(3-chloro-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 107103402
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyethanol
CID 105111843
2-(2-ethyl-1,2,4-triazol-3-yl)-1-quinolin-5-ylethanol
CID 105109180
[1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105316501
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methylphenyl)ethanol
CID 63016038
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(5-ethylthiophen-2-yl)ethanol
CID 105087755
1-(3-aminophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 106695795
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 105130946
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate
CID 97168065
1-[4-(difluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 115524867
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methoxy-4-methylpentan-1-ol
CID 103028378

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol (CID 105109204) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol is CCn1ncnc1CC(O)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol?
The InChIKey is GWMAKCWFLDSAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-17-13(15-9-16-17)8-11(18)10-4-3-5-12-14(10)20-7-6-19-12/h3-5,9,11,18H,2,6-8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol has a molecular weight of 275.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol is sourced from PubChem (CID 105109204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).