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

C9H12F2N4O — CID 90017694

IUPAC2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nc(N2CCCC2)nn1CC(F)F
InChIInChI=1S/C9H12F2N4O/c10-7(11)5-15-8(6-16)12-9(13-15)14-3-1-2-4-14/h6-7H,1-5H2
InChIKeyTULVGEYONYYZMA-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.96
Rot. Bonds4

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

2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 90017694) has the molecular formula C9H12F2N4O and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID90017694
Molecular FormulaC9H12F2N4O
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nc(N2CCCC2)nn1CC(F)F
InChIInChI=1S/C9H12F2N4O/c10-7(11)5-15-8(6-16)12-9(13-15)14-3-1-2-4-14/h6-7H,1-5H2
InChIKeyTULVGEYONYYZMA-UHFFFAOYSA-N
XLogP0.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

3-(Difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 58764215
1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carbaldehyde
CID 84033070
3-(pyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carbaldehyde
CID 90016405
3-(3,3-Difluoropyrrolidin-1-yl)-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 90026716
5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
CID 137412599
2-[5-Methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetaldehyde
CID 144219842
(5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
CID 175981703
5-(Difluoromethyl)-1-methyl-1H-1,2,4-triazole-3-carbaldehyde
CID 66523147
5-(Dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
CID 83890419
2-(3-Fluoropropyl)-1,2,4-triazole-3-carbaldehyde
CID 84650523
2-(3-Fluorobutyl)-1,2,4-triazole-3-carbaldehyde
CID 84654026
2-(2,2-Difluoropropyl)-1,2,4-triazole-3-carbaldehyde
CID 84655111

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (CID 90017694) is 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is O=Cc1nc(N2CCCC2)nn1CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is TULVGEYONYYZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O/c10-7(11)5-15-8(6-16)12-9(13-15)14-3-1-2-4-14/h6-7H,1-5H2.
What are the key properties of 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 230.22 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 90017694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).