5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde

C16H18FN3O — CID 82203909

IUPAC5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccccc2F)c1C1CCCCC1
InChIInChI=1S/C16H18FN3O/c17-14-9-5-4-8-13(14)10-20-16(15(11-21)18-19-20)12-6-2-1-3-7-12/h4-5,8-9,11-12H,1-3,6-7,10H2
InChIKeyCTXAQPRJIKXEPQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.33
Rot. Bonds4

About 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde

5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde (PubChem CID 82203909) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
PubChem CID82203909
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccccc2F)c1C1CCCCC1
InChIInChI=1S/C16H18FN3O/c17-14-9-5-4-8-13(14)10-20-16(15(11-21)18-19-20)12-6-2-1-3-7-12/h4-5,8-9,11-12H,1-3,6-7,10H2
InChIKeyCTXAQPRJIKXEPQ-UHFFFAOYSA-N
XLogP3.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.33
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

1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203912
5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943286
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
CID 82203900
1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82203906
5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203891
1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 94943529
5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde
CID 94945333
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde
CID 82204142
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202481
7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one
CID 168911108
5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
CID 82209194

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde (CID 82203909) is 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde is O=Cc1nnn(Cc2ccccc2F)c1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is CTXAQPRJIKXEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-14-9-5-4-8-13(14)10-20-16(15(11-21)18-19-20)12-6-2-1-3-7-12/h4-5,8-9,11-12H,1-3,6-7,10H2.
What are the key properties of 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde?
5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 287.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 82203909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).