1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde

C10H15FN4O — CID 129495325

IUPAC1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(C[C@H]2CCN(CCF)C2)nn1
InChIInChI=1S/C10H15FN4O/c11-2-4-14-3-1-9(5-14)6-15-7-10(8-16)12-13-15/h7-9H,1-6H2/t9-/m0/s1
InChIKeyMPADJLSRTIXYRB-VIFPVBQESA-N
MW226.25 g/mol
LogP0.38
Rot. Bonds5

About 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde

1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde (PubChem CID 129495325) has the molecular formula C10H15FN4O and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
PubChem CID129495325
Molecular FormulaC10H15FN4O
Molecular Weight226.25 g/mol
Exact Mass226.12
IUPAC Name1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(C[C@H]2CCN(CCF)C2)nn1
InChIInChI=1S/C10H15FN4O/c11-2-4-14-3-1-9(5-14)6-15-7-10(8-16)12-13-15/h7-9H,1-6H2/t9-/m0/s1
InChIKeyMPADJLSRTIXYRB-VIFPVBQESA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde (CID 129495325) is 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde is O=Cc1cn(C[C@H]2CCN(CCF)C2)nn1.
What is the InChIKey of 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde?
The InChIKey is MPADJLSRTIXYRB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15FN4O/c11-2-4-14-3-1-9(5-14)6-15-7-10(8-16)12-13-15/h7-9H,1-6H2/t9-/m0/s1.
What are the key properties of 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde?
1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde has a molecular weight of 226.25 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 129495325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).