5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid

C14H16FN3O2 — CID 82208170

IUPAC5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
SMILESCC(C)CCn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-9(2)7-8-18-13(12(14(19)20)16-17-18)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyAODMJAVQJNIBOL-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.83
Rot. Bonds5

About 5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid

5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid (PubChem CID 82208170) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
PubChem CID82208170
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
SMILESCC(C)CCn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-9(2)7-8-18-13(12(14(19)20)16-17-18)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyAODMJAVQJNIBOL-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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
1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644290
5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid
CID 102643024
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102644341
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644347
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
CID 106456308
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid (CID 82208170) is 5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid is CC(C)CCn1nnc(C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid?
The InChIKey is AODMJAVQJNIBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-9(2)7-8-18-13(12(14(19)20)16-17-18)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid?
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.83, 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-(3-methylbutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82208170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).