1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde

C16H12FN3O — CID 82203519

IUPAC1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C16H12FN3O/c17-14-8-6-12(7-9-14)10-20-16(15(11-21)18-19-20)13-4-2-1-3-5-13/h1-9,11H,10H2
InChIKeyJWAJMCDPJQHFFR-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.94
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde

1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde (PubChem CID 82203519) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
PubChem CID82203519
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C16H12FN3O/c17-14-8-6-12(7-9-14)10-20-16(15(11-21)18-19-20)13-4-2-1-3-5-13/h1-9,11H,10H2
InChIKeyJWAJMCDPJQHFFR-UHFFFAOYSA-N
XLogP2.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 94943326
1-[(4-chlorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203337
1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde
CID 82203525
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203486
5-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 94946381
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
CID 94943673
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
CID 90741104
1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943104
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde (CID 82203519) is 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde is O=Cc1nnn(Cc2ccc(F)cc2)c1-c1ccccc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde?
The InChIKey is JWAJMCDPJQHFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-14-8-6-12(7-9-14)10-20-16(15(11-21)18-19-20)13-4-2-1-3-5-13/h1-9,11H,10H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde?
1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde has a molecular weight of 281.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde is sourced from PubChem (CID 82203519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).