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

C11H18N4O — CID 129493606

IUPAC1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde
SMILESCCCN1CCC[C@H]1Cn1cc(C=O)nn1
InChIInChI=1S/C11H18N4O/c1-2-5-14-6-3-4-11(14)8-15-7-10(9-16)12-13-15/h7,9,11H,2-6,8H2,1H3/t11-/m0/s1
InChIKeyAYRFXTRIJLWJMR-NSHDSACASA-N
MW222.29 g/mol
LogP0.96
Rot. Bonds5

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

1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde (PubChem CID 129493606) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde
PubChem CID129493606
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde
SMILESCCCN1CCC[C@H]1Cn1cc(C=O)nn1
InChIInChI=1S/C11H18N4O/c1-2-5-14-6-3-4-11(14)8-15-7-10(9-16)12-13-15/h7,9,11H,2-6,8H2,1H3/t11-/m0/s1
InChIKeyAYRFXTRIJLWJMR-NSHDSACASA-N
XLogP0.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(2S)-1-propylpyrrolidin-2-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-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde (CID 129493606) is 1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde is CCCN1CCC[C@H]1Cn1cc(C=O)nn1.
What is the InChIKey of 1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde?
The InChIKey is AYRFXTRIJLWJMR-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N4O/c1-2-5-14-6-3-4-11(14)8-15-7-10(9-16)12-13-15/h7,9,11H,2-6,8H2,1H3/t11-/m0/s1.
What are the key properties of 1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde?
1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde has a molecular weight of 222.29 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 129493606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).