[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol

C12H13N3O3 — CID 56686707

IUPAC[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
SMILESCCc1c(CO)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13N3O3/c1-2-10-9(6-16)13-14-15(10)8-3-4-11-12(5-8)18-7-17-11/h3-5,16H,2,6-7H2,1H3
InChIKeyCOKALKDZOYAOJZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.05
Rot. Bonds3

About [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol

[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol (PubChem CID 56686707) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
PubChem CID56686707
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
SMILESCCc1c(CO)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13N3O3/c1-2-10-9(6-16)13-14-15(10)8-3-4-11-12(5-8)18-7-17-11/h3-5,16H,2,6-7H2,1H3
InChIKeyCOKALKDZOYAOJZ-UHFFFAOYSA-N
XLogP1.05
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyltriazol-4-yl]methanol
CID 56686712
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
CID 82196951
1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82196937
[5-ethyl-1-(4-propan-2-ylphenyl)triazol-4-yl]methanol
CID 82197597
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39349138
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol
CID 56769361
[1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine
CID 82196954

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol (CID 56686707) is [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol is CCc1c(CO)nnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol?
The InChIKey is COKALKDZOYAOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-10-9(6-16)13-14-15(10)8-3-4-11-12(5-8)18-7-17-11/h3-5,16H,2,6-7H2,1H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol?
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol has a molecular weight of 247.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol is sourced from PubChem (CID 56686707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).