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

C17H14FN3O2 — CID 94937033

IUPAC5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FN3O2/c1-23-15-8-6-14(7-9-15)21-17(16(11-22)19-20-21)10-12-2-4-13(18)5-3-12/h2-9,11H,10H2,1H3
InChIKeyATUDGQYKTHNJPW-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.82
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 94937033) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID94937033
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FN3O2/c1-23-15-8-6-14(7-9-15)21-17(16(11-22)19-20-21)10-12-2-4-13(18)5-3-12/h2-9,11H,10H2,1H3
InChIKeyATUDGQYKTHNJPW-UHFFFAOYSA-N
XLogP2.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde
CID 82196794
1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 82196784
5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 94946173
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)phthalazin-1-one
CID 110192745
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
[1-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94938494
5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
CID 94940182

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde (CID 94937033) is 5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde is COc1ccc(-n2nnc(C=O)c2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is ATUDGQYKTHNJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-23-15-8-6-14(7-9-15)21-17(16(11-22)19-20-21)10-12-2-4-13(18)5-3-12/h2-9,11H,10H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 311.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94937033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).