1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde

C14H15N3O3 — CID 82196905

IUPAC1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
SMILESCC(C)(C)c1c(C=O)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O3/c1-14(2,3)13-10(7-18)15-16-17(13)9-4-5-11-12(6-9)20-8-19-11/h4-7H,8H2,1-3H3
InChIKeyKGIGMUBVHRSMAI-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.11
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde (PubChem CID 82196905) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
PubChem CID82196905
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
SMILESCC(C)(C)c1c(C=O)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O3/c1-14(2,3)13-10(7-18)15-16-17(13)9-4-5-11-12(6-9)20-8-19-11/h4-7H,8H2,1-3H3
InChIKeyKGIGMUBVHRSMAI-UHFFFAOYSA-N
XLogP2.11
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.11
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-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
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-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
[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
[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-phenyltriazole-4-carboxylic acid
CID 56768649
5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208337
1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82196931
3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)triazol-4-amine
CID 82370247

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde (CID 82196905) is 1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde is CC(C)(C)c1c(C=O)nnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde?
The InChIKey is KGIGMUBVHRSMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-14(2,3)13-10(7-18)15-16-17(13)9-4-5-11-12(6-9)20-8-19-11/h4-7H,8H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde?
1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde has a molecular weight of 273.29 g/mol, XLogP of 2.11, 2 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-tert-butyltriazole-4-carbaldehyde is sourced from PubChem (CID 82196905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).