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

C14H16FN3O — CID 82203906

IUPAC1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCC(C)Cc1c(C=O)nnn1Cc1ccccc1F
InChIInChI=1S/C14H16FN3O/c1-10(2)7-14-13(9-19)16-17-18(14)8-11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJRZRGZGXOLMUEB-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.48
Rot. Bonds5

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

1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde (PubChem CID 82203906) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
PubChem CID82203906
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCC(C)Cc1c(C=O)nnn1Cc1ccccc1F
InChIInChI=1S/C14H16FN3O/c1-10(2)7-14-13(9-19)16-17-18(14)8-11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJRZRGZGXOLMUEB-UHFFFAOYSA-N
XLogP2.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.48
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-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203891
1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
CID 82203900
1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 94943529
5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203909
1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203912
5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde
CID 82199745
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82196457
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203377
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284
1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943104
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203486

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde (CID 82203906) is 1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde is CC(C)Cc1c(C=O)nnn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde?
The InChIKey is JRZRGZGXOLMUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-10(2)7-14-13(9-19)16-17-18(14)8-11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde?
1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde has a molecular weight of 261.30 g/mol, XLogP of 2.48, 5 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-(2-methylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82203906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).