4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde

C11H10FN3O — CID 123593332

IUPAC4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde
SMILESCC(c1ccc(F)cc1)n1cnnc1C=O
InChIInChI=1S/C11H10FN3O/c1-8(9-2-4-10(12)5-3-9)15-7-13-14-11(15)6-16/h2-8H,1H3
InChIKeyUSBXLBWSICZXNF-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.84
Rot. Bonds3

About 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde

4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde (PubChem CID 123593332) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde
PubChem CID123593332
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde
SMILESCC(c1ccc(F)cc1)n1cnnc1C=O
InChIInChI=1S/C11H10FN3O/c1-8(9-2-4-10(12)5-3-9)15-7-13-14-11(15)6-16/h2-8H,1H3
InChIKeyUSBXLBWSICZXNF-UHFFFAOYSA-N
XLogP1.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.84
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 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde (CID 123593332) is 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde is CC(c1ccc(F)cc1)n1cnnc1C=O.
What is the InChIKey of 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde?
The InChIKey is USBXLBWSICZXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O/c1-8(9-2-4-10(12)5-3-9)15-7-13-14-11(15)6-16/h2-8H,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde?
4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde has a molecular weight of 219.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 123593332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).