1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde

C10H14F3N3O — CID 82206063

IUPAC1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C10H14F3N3O/c1-2-3-4-5-6-16-9(10(11,12)13)8(7-17)14-15-16/h7H,2-6H2,1H3
InChIKeyJONGJYVEYGYAPN-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.69
Rot. Bonds6

About 1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde

1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde (PubChem CID 82206063) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde
PubChem CID82206063
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C10H14F3N3O/c1-2-3-4-5-6-16-9(10(11,12)13)8(7-17)14-15-16/h7H,2-6H2,1H3
InChIKeyJONGJYVEYGYAPN-UHFFFAOYSA-N
XLogP2.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.69
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-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde (CID 82206063) is 1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde is CCCCCCn1nnc(C=O)c1C(F)(F)F.
What is the InChIKey of 1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The InChIKey is JONGJYVEYGYAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-2-3-4-5-6-16-9(10(11,12)13)8(7-17)14-15-16/h7H,2-6H2,1H3.
What are the key properties of 1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde has a molecular weight of 249.24 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-(trifluoromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82206063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).