1-(4-fluorophenyl)triazole-4-carbaldehyde

C9H6FN3O — CID 11206299

IUPAC1-(4-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C9H6FN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-6H
InChIKeyVDZWNFKDNJZMGG-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.22
Rot. Bonds2

About 1-(4-fluorophenyl)triazole-4-carbaldehyde

1-(4-fluorophenyl)triazole-4-carbaldehyde (PubChem CID 11206299) has the molecular formula C9H6FN3O and a molecular weight of 191.16 g/mol. Its IUPAC name is 1-(4-fluorophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)triazole-4-carbaldehyde
PubChem CID11206299
Molecular FormulaC9H6FN3O
Molecular Weight191.16 g/mol
Exact Mass191.05
IUPAC Name1-(4-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C9H6FN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-6H
InChIKeyVDZWNFKDNJZMGG-UHFFFAOYSA-N
XLogP1.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.22
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 1-(4-fluorophenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)triazole-4-carbaldehyde (CID 11206299) is 1-(4-fluorophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)triazole-4-carbaldehyde is O=Cc1cn(-c2ccc(F)cc2)nn1.
What is the InChIKey of 1-(4-fluorophenyl)triazole-4-carbaldehyde?
The InChIKey is VDZWNFKDNJZMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-6H.
What are the key properties of 1-(4-fluorophenyl)triazole-4-carbaldehyde?
1-(4-fluorophenyl)triazole-4-carbaldehyde has a molecular weight of 191.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 11206299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).