1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde

C13H8FN3O2 — CID 82196761

IUPAC1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccc(F)cc2)c1-c1ccco1
InChIInChI=1S/C13H8FN3O2/c14-9-3-5-10(6-4-9)17-13(11(8-18)15-16-17)12-2-1-7-19-12/h1-8H
InChIKeyYIVYJOWUZXYYRR-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.48
Rot. Bonds3

About 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde

1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde (PubChem CID 82196761) has the molecular formula C13H8FN3O2 and a molecular weight of 257.22 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde
PubChem CID82196761
Molecular FormulaC13H8FN3O2
Molecular Weight257.22 g/mol
Exact Mass257.06
IUPAC Name1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccc(F)cc2)c1-c1ccco1
InChIInChI=1S/C13H8FN3O2/c14-9-3-5-10(6-4-9)17-13(11(8-18)15-16-17)12-2-1-7-19-12/h1-8H
InChIKeyYIVYJOWUZXYYRR-UHFFFAOYSA-N
XLogP2.48
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.48
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 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde (CID 82196761) is 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde is O=Cc1nnn(-c2ccc(F)cc2)c1-c1ccco1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde?
The InChIKey is YIVYJOWUZXYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2/c14-9-3-5-10(6-4-9)17-13(11(8-18)15-16-17)12-2-1-7-19-12/h1-8H.
What are the key properties of 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde?
1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde has a molecular weight of 257.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82196761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).