2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde

C11H8F3N3O — CID 117167443

IUPAC2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde
SMILESO=CCc1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)9-3-1-2-4-10(9)17-7-8(5-6-18)15-16-17/h1-4,6-7H,5H2
InChIKeyHSWRLJJQNCKWLM-UHFFFAOYSA-N
MW255.20 g/mol
LogP2.03
Rot. Bonds3

About 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde

2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde (PubChem CID 117167443) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde
PubChem CID117167443
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde
SMILESO=CCc1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)9-3-1-2-4-10(9)17-7-8(5-6-18)15-16-17/h1-4,6-7H,5H2
InChIKeyHSWRLJJQNCKWLM-UHFFFAOYSA-N
XLogP2.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde?
The IUPAC name of 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde (CID 117167443) is 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde is O=CCc1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde?
The InChIKey is HSWRLJJQNCKWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)9-3-1-2-4-10(9)17-7-8(5-6-18)15-16-17/h1-4,6-7H,5H2.
What are the key properties of 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde?
2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde has a molecular weight of 255.20 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetaldehyde is sourced from PubChem (CID 117167443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).