3-cycloheptyltriazole-4-carbaldehyde

C10H15N3O — CID 105447334

IUPAC3-cycloheptyltriazole-4-carbaldehyde
SMILESO=Cc1cnnn1C1CCCCCC1
InChIInChI=1S/C10H15N3O/c14-8-10-7-11-12-13(10)9-5-3-1-2-4-6-9/h7-9H,1-6H2
InChIKeyAFLWJYVUYUMOIJ-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.99
Rot. Bonds2

About 3-cycloheptyltriazole-4-carbaldehyde

3-cycloheptyltriazole-4-carbaldehyde (PubChem CID 105447334) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-cycloheptyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name3-cycloheptyltriazole-4-carbaldehyde
PubChem CID105447334
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name3-cycloheptyltriazole-4-carbaldehyde
SMILESO=Cc1cnnn1C1CCCCCC1
InChIInChI=1S/C10H15N3O/c14-8-10-7-11-12-13(10)9-5-3-1-2-4-6-9/h7-9H,1-6H2
InChIKeyAFLWJYVUYUMOIJ-UHFFFAOYSA-N
XLogP1.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-5-methylpyrazole-4-carbaldehyde
CID 19620102
1-cyclopentyl-5-fluoropyrazole-4-carbaldehyde
CID 115016107
1-cyclopentyltetrazole-5-carbaldehyde
CID 83873473
1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde
CID 83889568
1-cyclohexyl-5-cyclopropyltriazole-4-carbaldehyde
CID 105474430
4-cyclopentyl-1,2,4-triazole-3-carbaldehyde
CID 83873342
3-cycloheptyl-5-ethyltriazole-4-carbaldehyde
CID 105478077
3-cyclohexyl-5-ethyltriazole-4-carbaldehyde
CID 105460839
3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one
CID 46890336
3-cyclopentyl-5-cyclopropyltriazole-4-carbaldehyde
CID 105457641
2-(3-fluorocyclohexyl)pyrazole-3-carbaldehyde
CID 84733381
5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde
CID 165488291

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyltriazole-4-carbaldehyde?
The IUPAC name of 3-cycloheptyltriazole-4-carbaldehyde (CID 105447334) is 3-cycloheptyltriazole-4-carbaldehyde.
What is the SMILES notation for 3-cycloheptyltriazole-4-carbaldehyde?
The canonical SMILES for 3-cycloheptyltriazole-4-carbaldehyde is O=Cc1cnnn1C1CCCCCC1.
What is the InChIKey of 3-cycloheptyltriazole-4-carbaldehyde?
The InChIKey is AFLWJYVUYUMOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c14-8-10-7-11-12-13(10)9-5-3-1-2-4-6-9/h7-9H,1-6H2.
What are the key properties of 3-cycloheptyltriazole-4-carbaldehyde?
3-cycloheptyltriazole-4-carbaldehyde has a molecular weight of 193.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyltriazole-4-carbaldehyde is sourced from PubChem (CID 105447334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).