5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde

C8H10F2N4O — CID 90026716

IUPAC5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(N2CCC(F)(F)C2)nc1C=O
InChIInChI=1S/C8H10F2N4O/c1-13-6(4-15)11-7(12-13)14-3-2-8(9,10)5-14/h4H,2-3,5H2,1H3
InChIKeyJVRJGDRLPKRVTQ-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.47
Rot. Bonds2

About 5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde

5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 90026716) has the molecular formula C8H10F2N4O and a molecular weight of 216.19 g/mol. Its IUPAC name is 5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID90026716
Molecular FormulaC8H10F2N4O
Molecular Weight216.19 g/mol
Exact Mass216.08
IUPAC Name5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(N2CCC(F)(F)C2)nc1C=O
InChIInChI=1S/C8H10F2N4O/c1-13-6(4-15)11-7(12-13)14-3-2-8(9,10)5-14/h4H,2-3,5H2,1H3
InChIKeyJVRJGDRLPKRVTQ-UHFFFAOYSA-N
XLogP0.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.47
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-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde (CID 90026716) is 5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde is Cn1nc(N2CCC(F)(F)C2)nc1C=O.
What is the InChIKey of 5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is JVRJGDRLPKRVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N4O/c1-13-6(4-15)11-7(12-13)14-3-2-8(9,10)5-14/h4H,2-3,5H2,1H3.
What are the key properties of 5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde?
5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 216.19 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoropyrrolidin-1-yl)-2-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 90026716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).