4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde

C5H4F3N3O — CID 83875032

IUPAC4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O/c6-5(7,8)2-11-3-9-10-4(11)1-12/h1,3H,2H2
InChIKeyNYJCIWHWRLURLW-UHFFFAOYSA-N
MW179.10 g/mol
LogP0.65
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde

4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 83875032) has the molecular formula C5H4F3N3O and a molecular weight of 179.10 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID83875032
Molecular FormulaC5H4F3N3O
Molecular Weight179.10 g/mol
Exact Mass179.03
IUPAC Name4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O/c6-5(7,8)2-11-3-9-10-4(11)1-12/h1,3H,2H2
InChIKeyNYJCIWHWRLURLW-UHFFFAOYSA-N
XLogP0.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 50.65
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 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (CID 83875032) is 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is O=Cc1nncn1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is NYJCIWHWRLURLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O/c6-5(7,8)2-11-3-9-10-4(11)1-12/h1,3H,2H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 179.10 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83875032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).