5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde

C14H16FN3O — CID 82205689

IUPAC5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
SMILESCCCCCn1nnc(C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O/c1-2-3-4-9-18-14(13(10-19)16-17-18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3
InChIKeyBHXJTVLUBVVFJE-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.09
Rot. Bonds6

About 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde

5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde (PubChem CID 82205689) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
PubChem CID82205689
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
SMILESCCCCCn1nnc(C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O/c1-2-3-4-9-18-14(13(10-19)16-17-18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3
InChIKeyBHXJTVLUBVVFJE-UHFFFAOYSA-N
XLogP3.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde?
The IUPAC name of 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde (CID 82205689) is 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde?
The canonical SMILES for 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde is CCCCCn1nnc(C=O)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde?
The InChIKey is BHXJTVLUBVVFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-2-3-4-9-18-14(13(10-19)16-17-18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde?
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde has a molecular weight of 261.30 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde is sourced from PubChem (CID 82205689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).