1-hexyltriazole-4-carbaldehyde

C9H15N3O — CID 66213783

IUPAC1-hexyltriazole-4-carbaldehyde
SMILESCCCCCCn1cc(C=O)nn1
InChIInChI=1S/C9H15N3O/c1-2-3-4-5-6-12-7-9(8-13)10-11-12/h7-8H,2-6H2,1H3
InChIKeyYDTHLYHTZTUWOR-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.67
Rot. Bonds6

About 1-hexyltriazole-4-carbaldehyde

1-hexyltriazole-4-carbaldehyde (PubChem CID 66213783) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-hexyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-hexyltriazole-4-carbaldehyde
PubChem CID66213783
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-hexyltriazole-4-carbaldehyde
SMILESCCCCCCn1cc(C=O)nn1
InChIInChI=1S/C9H15N3O/c1-2-3-4-5-6-12-7-9(8-13)10-11-12/h7-8H,2-6H2,1H3
InChIKeyYDTHLYHTZTUWOR-UHFFFAOYSA-N
XLogP1.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of 1-hexyltriazole-4-carbaldehyde?
The IUPAC name of 1-hexyltriazole-4-carbaldehyde (CID 66213783) is 1-hexyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-hexyltriazole-4-carbaldehyde?
The canonical SMILES for 1-hexyltriazole-4-carbaldehyde is CCCCCCn1cc(C=O)nn1.
What is the InChIKey of 1-hexyltriazole-4-carbaldehyde?
The InChIKey is YDTHLYHTZTUWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-3-4-5-6-12-7-9(8-13)10-11-12/h7-8H,2-6H2,1H3.
What are the key properties of 1-hexyltriazole-4-carbaldehyde?
1-hexyltriazole-4-carbaldehyde has a molecular weight of 181.24 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyltriazole-4-carbaldehyde is sourced from PubChem (CID 66213783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).