1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde

C12H11N3O3 — CID 82196896

IUPAC1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3/c1-2-10-9(6-16)13-14-15(10)8-3-4-11-12(5-8)18-7-17-11/h3-6H,2,7H2,1H3
InChIKeyWTJJDVSOAFKDSW-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.37
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde

1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde (PubChem CID 82196896) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
PubChem CID82196896
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3/c1-2-10-9(6-16)13-14-15(10)8-3-4-11-12(5-8)18-7-17-11/h3-6H,2,7H2,1H3
InChIKeyWTJJDVSOAFKDSW-UHFFFAOYSA-N
XLogP1.37
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde 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

1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
CID 82196905
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82196917
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 94937536
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyltriazol-4-yl]methanol
CID 56686712
1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82196937
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
CID 82196951
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208337

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde (CID 82196896) is 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde is CCc1c(C=O)nnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde?
The InChIKey is WTJJDVSOAFKDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-2-10-9(6-16)13-14-15(10)8-3-4-11-12(5-8)18-7-17-11/h3-6H,2,7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde?
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde has a molecular weight of 245.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde is sourced from PubChem (CID 82196896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).