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

C8H10F3N3O — CID 82205458

IUPAC1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O/c1-2-3-4-14-7(8(9,10)11)6(5-15)12-13-14/h5H,2-4H2,1H3
InChIKeyBKZWYNAPGDVKKI-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.91
Rot. Bonds4

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

1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde (PubChem CID 82205458) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde
PubChem CID82205458
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O/c1-2-3-4-14-7(8(9,10)11)6(5-15)12-13-14/h5H,2-4H2,1H3
InChIKeyBKZWYNAPGDVKKI-UHFFFAOYSA-N
XLogP1.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde (CID 82205458) is 1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde is CCCCn1nnc(C=O)c1C(F)(F)F.
What is the InChIKey of 1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The InChIKey is BKZWYNAPGDVKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c1-2-3-4-14-7(8(9,10)11)6(5-15)12-13-14/h5H,2-4H2,1H3.
What are the key properties of 1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde has a molecular weight of 221.18 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(trifluoromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82205458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).