1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde

C13H14FN3O — CID 82203486

IUPAC1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C13H14FN3O/c1-2-3-13-12(9-18)15-16-17(13)8-10-4-6-11(14)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyVKZPWYMQHTWXJD-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.23
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde (PubChem CID 82203486) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
PubChem CID82203486
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C13H14FN3O/c1-2-3-13-12(9-18)15-16-17(13)8-10-4-6-11(14)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyVKZPWYMQHTWXJD-UHFFFAOYSA-N
XLogP2.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.23
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-propyltriazole-4-carbaldehyde?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde (CID 82203486) is 1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde is CCCc1c(C=O)nnn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
The InChIKey is VKZPWYMQHTWXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-2-3-13-12(9-18)15-16-17(13)8-10-4-6-11(14)7-5-10/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde has a molecular weight of 247.27 g/mol, XLogP of 2.23, 5 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-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82203486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).