5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde

C15H17N3O3 — CID 82208337

IUPAC5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCC(C)CCn1nnc(C=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17N3O3/c1-10(2)5-6-18-15(12(8-19)16-17-18)11-3-4-13-14(7-11)21-9-20-13/h3-4,7-8,10H,5-6,9H2,1-2H3
InChIKeyXGRGFTWIJRGMBU-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.53
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde (PubChem CID 82208337) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde
PubChem CID82208337
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCC(C)CCn1nnc(C=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17N3O3/c1-10(2)5-6-18-15(12(8-19)16-17-18)11-3-4-13-14(7-11)21-9-20-13/h3-4,7-8,10H,5-6,9H2,1-2H3
InChIKeyXGRGFTWIJRGMBU-UHFFFAOYSA-N
XLogP2.53
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208228
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
CID 1448650
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 94937536
5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82360731
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
CID 82208213
5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208619
1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
CID 82196905

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde (CID 82208337) is 5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde is CC(C)CCn1nnc(C=O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde?
The InChIKey is XGRGFTWIJRGMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(2)5-6-18-15(12(8-19)16-17-18)11-3-4-13-14(7-11)21-9-20-13/h3-4,7-8,10H,5-6,9H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde?
5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde has a molecular weight of 287.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).