1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde

C16H12FN3O2 — CID 82196784

IUPAC1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccccc1-c1c(C=O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN3O2/c1-22-15-5-3-2-4-13(15)16-14(10-21)18-19-20(16)12-8-6-11(17)7-9-12/h2-10H,1H3
InChIKeyJHQLEZFEOVUSCA-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.89
Rot. Bonds4

About 1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde

1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 82196784) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID82196784
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccccc1-c1c(C=O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN3O2/c1-22-15-5-3-2-4-13(15)16-14(10-21)18-19-20(16)12-8-6-11(17)7-9-12/h2-10H,1H3
InChIKeyJHQLEZFEOVUSCA-UHFFFAOYSA-N
XLogP2.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.89
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-(2-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde (CID 82196784) is 1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde is COc1ccccc1-c1c(C=O)nnn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is JHQLEZFEOVUSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-22-15-5-3-2-4-13(15)16-14(10-21)18-19-20(16)12-8-6-11(17)7-9-12/h2-10H,1H3.
What are the key properties of 1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde?
1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 297.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82196784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).