5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde

C9H11F3N4O — CID 90016405

IUPAC5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nc(N2CCCC2)nn1CC(F)(F)F
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)6-16-7(5-17)13-8(14-16)15-3-1-2-4-15/h5H,1-4,6H2
InChIKeyGMFWLHAWWPABHN-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.25
Rot. Bonds3

About 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde

5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 90016405) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID90016405
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nc(N2CCCC2)nn1CC(F)(F)F
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)6-16-7(5-17)13-8(14-16)15-3-1-2-4-15/h5H,1-4,6H2
InChIKeyGMFWLHAWWPABHN-UHFFFAOYSA-N
XLogP1.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (CID 90016405) is 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is O=Cc1nc(N2CCCC2)nn1CC(F)(F)F.
What is the InChIKey of 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is GMFWLHAWWPABHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)6-16-7(5-17)13-8(14-16)15-3-1-2-4-15/h5H,1-4,6H2.
What are the key properties of 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 248.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 90016405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).