1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid

C14H16FN3O2 — CID 82205240

IUPAC1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1Cc1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-2-3-8-18-12(13(14(19)20)16-17-18)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyDBDORKZFISXXPB-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.51
Rot. Bonds6

About 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid

1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 82205240) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID82205240
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1Cc1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-2-3-8-18-12(13(14(19)20)16-17-18)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyDBDORKZFISXXPB-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 82205241
[5-[(4-fluorophenyl)methyl]-1-pentyltriazol-4-yl]methanol
CID 82205720
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82205266
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
[5-[(4-fluorophenyl)methyl]-1-propyltriazol-4-yl]methanol
CID 82204986
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid (CID 82205240) is 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1Cc1ccc(F)cc1.
What is the InChIKey of 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is DBDORKZFISXXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-2-3-8-18-12(13(14(19)20)16-17-18)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,19,20).
What are the key properties of 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid?
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82205240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).