1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde

C6H6F3N3O2 — CID 66214780

IUPAC1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CC(O)C(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)5(14)2-12-1-4(3-13)10-11-12/h1,3,5,14H,2H2
InChIKeyJBPILXHSMDSGJJ-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.01
Rot. Bonds3

About 1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde

1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde (PubChem CID 66214780) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde
PubChem CID66214780
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CC(O)C(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)5(14)2-12-1-4(3-13)10-11-12/h1,3,5,14H,2H2
InChIKeyJBPILXHSMDSGJJ-UHFFFAOYSA-N
XLogP0.01
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.01
H-Bond Donors ≤ 51
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-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde (CID 66214780) is 1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde is O=Cc1cn(CC(O)C(F)(F)F)nn1.
What is the InChIKey of 1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde?
The InChIKey is JBPILXHSMDSGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)5(14)2-12-1-4(3-13)10-11-12/h1,3,5,14H,2H2.
What are the key properties of 1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde?
1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde has a molecular weight of 209.13 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 66214780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).