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

C16H17N3O3 — CID 82196917

IUPAC1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccc3c(c2)OCO3)c1C1CCCCC1
InChIInChI=1S/C16H17N3O3/c20-9-13-16(11-4-2-1-3-5-11)19(18-17-13)12-6-7-14-15(8-12)22-10-21-14/h6-9,11H,1-5,10H2
InChIKeyGJAIXQUGORHHQN-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.86
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde (PubChem CID 82196917) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
PubChem CID82196917
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccc3c(c2)OCO3)c1C1CCCCC1
InChIInChI=1S/C16H17N3O3/c20-9-13-16(11-4-2-1-3-5-11)19(18-17-13)12-6-7-14-15(8-12)22-10-21-14/h6-9,11H,1-5,10H2
InChIKeyGJAIXQUGORHHQN-UHFFFAOYSA-N
XLogP2.86
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.86
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-cyclohexyltriazol-4-yl]methanamine
CID 82196954
1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
CID 82196905
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 94937536
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82195213
[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
CID 82196951
5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 82197907
N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 99714382
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde (CID 82196917) is 1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde is O=Cc1nnn(-c2ccc3c(c2)OCO3)c1C1CCCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde?
The InChIKey is GJAIXQUGORHHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-9-13-16(11-4-2-1-3-5-11)19(18-17-13)12-6-7-14-15(8-12)22-10-21-14/h6-9,11H,1-5,10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde?
1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde has a molecular weight of 299.33 g/mol, XLogP of 2.86, 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-cyclohexyltriazole-4-carbaldehyde is sourced from PubChem (CID 82196917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).