1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde

C15H18FN3O — CID 82203900

IUPAC1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCC(CC)c1c(C=O)nnn1Cc1ccccc1F
InChIInChI=1S/C15H18FN3O/c1-3-11(4-2)15-14(10-20)17-18-19(15)9-12-7-5-6-8-13(12)16/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyXLEUMQHFWZNEBZ-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.18
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde

1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde (PubChem CID 82203900) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
PubChem CID82203900
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCC(CC)c1c(C=O)nnn1Cc1ccccc1F
InChIInChI=1S/C15H18FN3O/c1-3-11(4-2)15-14(10-20)17-18-19(15)9-12-7-5-6-8-13(12)16/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyXLEUMQHFWZNEBZ-UHFFFAOYSA-N
XLogP3.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.18
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-pentan-3-yltriazol-4-yl]methanol
CID 82203898
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-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203909
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242
1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203912
5-pentan-3-yl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211034
4-ethyl-1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carbaldehyde
CID 150908329
1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82196457
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203377
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde (CID 82203900) is 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde is CCC(CC)c1c(C=O)nnn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde?
The InChIKey is XLEUMQHFWZNEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-3-11(4-2)15-14(10-20)17-18-19(15)9-12-7-5-6-8-13(12)16/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde?
1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde has a molecular weight of 275.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82203900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).