1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde

C10H15FN4O — CID 129495676

IUPAC1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(C[C@@H]2CCCN2CCF)nn1
InChIInChI=1S/C10H15FN4O/c11-3-5-14-4-1-2-10(14)7-15-6-9(8-16)12-13-15/h6,8,10H,1-5,7H2/t10-/m0/s1
InChIKeyOPMFTYCHAFLXGS-JTQLQIEISA-N
MW226.25 g/mol
LogP0.52
Rot. Bonds5

About 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde

1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde (PubChem CID 129495676) has the molecular formula C10H15FN4O and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde
PubChem CID129495676
Molecular FormulaC10H15FN4O
Molecular Weight226.25 g/mol
Exact Mass226.12
IUPAC Name1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(C[C@@H]2CCCN2CCF)nn1
InChIInChI=1S/C10H15FN4O/c11-3-5-14-4-1-2-10(14)7-15-6-9(8-16)12-13-15/h6,8,10H,1-5,7H2/t10-/m0/s1
InChIKeyOPMFTYCHAFLXGS-JTQLQIEISA-N
XLogP0.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.52
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 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde (CID 129495676) is 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde is O=Cc1cn(C[C@@H]2CCCN2CCF)nn1.
What is the InChIKey of 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde?
The InChIKey is OPMFTYCHAFLXGS-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15FN4O/c11-3-5-14-4-1-2-10(14)7-15-6-9(8-16)12-13-15/h6,8,10H,1-5,7H2/t10-/m0/s1.
What are the key properties of 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde?
1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde has a molecular weight of 226.25 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 129495676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).