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

C10H8FN3O — CID 168951834

IUPAC1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncn(Cc2ccccc2F)n1
InChIInChI=1S/C10H8FN3O/c11-9-4-2-1-3-8(9)5-14-7-12-10(6-15)13-14/h1-4,6-7H,5H2
InChIKeyWYOVBCATFIERLI-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.28
Rot. Bonds3

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

1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde (PubChem CID 168951834) has the molecular formula C10H8FN3O and a molecular weight of 205.19 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde
PubChem CID168951834
Molecular FormulaC10H8FN3O
Molecular Weight205.19 g/mol
Exact Mass205.07
IUPAC Name1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncn(Cc2ccccc2F)n1
InChIInChI=1S/C10H8FN3O/c11-9-4-2-1-3-8(9)5-14-7-12-10(6-15)13-14/h1-4,6-7H,5H2
InChIKeyWYOVBCATFIERLI-UHFFFAOYSA-N
XLogP1.28
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.28
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-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde (CID 168951834) is 1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde is O=Cc1ncn(Cc2ccccc2F)n1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde?
The InChIKey is WYOVBCATFIERLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O/c11-9-4-2-1-3-8(9)5-14-7-12-10(6-15)13-14/h1-4,6-7H,5H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde?
1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde has a molecular weight of 205.19 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 168951834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).