5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid

C14H16FN3O2 — CID 82205597

IUPAC5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
SMILESCCCCCn1nnc(C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C14H16FN3O2/c1-2-3-4-8-18-13(12(14(19)20)16-17-18)10-6-5-7-11(15)9-10/h5-7,9H,2-4,8H2,1H3,(H,19,20)
InChIKeyJRXUJDFOIDULFL-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.97
Rot. Bonds6

About 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid

5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid (PubChem CID 82205597) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
PubChem CID82205597
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
SMILESCCCCCn1nnc(C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C14H16FN3O2/c1-2-3-4-8-18-13(12(14(19)20)16-17-18)10-6-5-7-11(15)9-10/h5-7,9H,2-4,8H2,1H3,(H,19,20)
InChIKeyJRXUJDFOIDULFL-UHFFFAOYSA-N
XLogP2.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
CID 82202111

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid (CID 82205597) is 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid is CCCCCn1nnc(C(=O)O)c1-c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid?
The InChIKey is JRXUJDFOIDULFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-2-3-4-8-18-13(12(14(19)20)16-17-18)10-6-5-7-11(15)9-10/h5-7,9H,2-4,8H2,1H3,(H,19,20).
What are the key properties of 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid?
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid is sourced from PubChem (CID 82205597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).