5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid

C14H16FN3O2 — CID 102644341

IUPAC5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)n1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-3-11(4-2)18-13(12(14(19)20)16-17-18)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,19,20)
InChIKeyQSBXKGJRNCVSMP-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.14
Rot. Bonds5

About 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid

5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid (PubChem CID 102644341) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid
PubChem CID102644341
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)n1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-3-11(4-2)18-13(12(14(19)20)16-17-18)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,19,20)
InChIKeyQSBXKGJRNCVSMP-UHFFFAOYSA-N
XLogP3.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644347
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644290
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119683
5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
CID 102642998
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid (CID 102644341) is 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid is CCC(CC)n1nnc(C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid?
The InChIKey is QSBXKGJRNCVSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-3-11(4-2)18-13(12(14(19)20)16-17-18)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid?
5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102644341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).