1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde

C17H14FN3O — CID 82203525

IUPAC1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde
SMILESCc1cccc(-c2c(C=O)nnn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN3O/c1-12-3-2-4-14(9-12)17-16(11-22)19-20-21(17)10-13-5-7-15(18)8-6-13/h2-9,11H,10H2,1H3
InChIKeyPVFNHGLALTYOPH-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.25
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde

1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde (PubChem CID 82203525) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde
PubChem CID82203525
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde
SMILESCc1cccc(-c2c(C=O)nnn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN3O/c1-12-3-2-4-14(9-12)17-16(11-22)19-20-21(17)10-13-5-7-15(18)8-6-13/h2-9,11H,10H2,1H3
InChIKeyPVFNHGLALTYOPH-UHFFFAOYSA-N
XLogP3.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.25
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)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde (CID 82203525) is 1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde is Cc1cccc(-c2c(C=O)nnn2Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is PVFNHGLALTYOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-12-3-2-4-14(9-12)17-16(11-22)19-20-21(17)10-13-5-7-15(18)8-6-13/h2-9,11H,10H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde?
1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 295.32 g/mol, XLogP of 3.25, 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-(3-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82203525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).