3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde

C9H6FN3O — CID 55263663

IUPAC3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C9H6FN3O/c10-7-4-2-1-3-6(7)9-11-8(5-14)12-13-9/h1-5H,(H,11,12,13)
InChIKeyGYXJUVKOAMPPLZ-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.42
Rot. Bonds2

About 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde

3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde (PubChem CID 55263663) has the molecular formula C9H6FN3O and a molecular weight of 191.16 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde
PubChem CID55263663
Molecular FormulaC9H6FN3O
Molecular Weight191.16 g/mol
Exact Mass191.05
IUPAC Name3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C9H6FN3O/c10-7-4-2-1-3-6(7)9-11-8(5-14)12-13-9/h1-5H,(H,11,12,13)
InChIKeyGYXJUVKOAMPPLZ-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde?
The IUPAC name of 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde (CID 55263663) is 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde.
What is the SMILES notation for 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde?
The canonical SMILES for 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde is O=Cc1nc(-c2ccccc2F)n[nH]1.
What is the InChIKey of 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde?
The InChIKey is GYXJUVKOAMPPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O/c10-7-4-2-1-3-6(7)9-11-8(5-14)12-13-9/h1-5H,(H,11,12,13).
What are the key properties of 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde?
3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde has a molecular weight of 191.16 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde is sourced from PubChem (CID 55263663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).