1-octyltriazole-4-carbaldehyde

C11H19N3O — CID 66215570

IUPAC1-octyltriazole-4-carbaldehyde
SMILESCCCCCCCCn1cc(C=O)nn1
InChIInChI=1S/C11H19N3O/c1-2-3-4-5-6-7-8-14-9-11(10-15)12-13-14/h9-10H,2-8H2,1H3
InChIKeySQLHDIWSUWCQTN-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.45
Rot. Bonds8

About 1-octyltriazole-4-carbaldehyde

1-octyltriazole-4-carbaldehyde (PubChem CID 66215570) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-octyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-octyltriazole-4-carbaldehyde
PubChem CID66215570
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1-octyltriazole-4-carbaldehyde
SMILESCCCCCCCCn1cc(C=O)nn1
InChIInChI=1S/C11H19N3O/c1-2-3-4-5-6-7-8-14-9-11(10-15)12-13-14/h9-10H,2-8H2,1H3
InChIKeySQLHDIWSUWCQTN-UHFFFAOYSA-N
XLogP2.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1H-1,2,3-triazole-4-carboxaldehyde
CID 14313438
1-ethyl-1H-1,2,3-triazole-4-carbaldehyde
CID 14872466
1-(1-Methylethyl)-1H-1,2,3-triazole-4-carboxaldehyde
CID 14872467
1-tert-butyl-1H-1,2,3-triazole-4-carbaldehyde
CID 14872468
1-propyl-1H-1,2,3-triazole-4-carbaldehyde
CID 66213586
1-(2,2,2-Trifluoroethyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 66213782
1-(2-methylpropyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 66215569
1-cyclohexyl-1H-1,2,3-triazole-4-carbaldehyde
CID 66216568
1-ethyl-1H-1,2,3-triazole-5-carbaldehyde
CID 72218191
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)triazole-4-carbaldehyde
CID 71560908
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)triazole-4-carbaldehyde
CID 139222404
1-(2-Fluoroethyl)triazole-4-carbaldehyde
CID 80698063

Frequently Asked Questions

What is the IUPAC name of 1-octyltriazole-4-carbaldehyde?
The IUPAC name of 1-octyltriazole-4-carbaldehyde (CID 66215570) is 1-octyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-octyltriazole-4-carbaldehyde?
The canonical SMILES for 1-octyltriazole-4-carbaldehyde is CCCCCCCCn1cc(C=O)nn1.
What is the InChIKey of 1-octyltriazole-4-carbaldehyde?
The InChIKey is SQLHDIWSUWCQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-2-3-4-5-6-7-8-14-9-11(10-15)12-13-14/h9-10H,2-8H2,1H3.
What are the key properties of 1-octyltriazole-4-carbaldehyde?
1-octyltriazole-4-carbaldehyde has a molecular weight of 209.29 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyltriazole-4-carbaldehyde is sourced from PubChem (CID 66215570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).