1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

C13H14FN3O2 — CID 62812225

IUPAC1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccc(F)c(C)c1
InChIInChI=1S/C13H14FN3O2/c1-3-4-11-15-12(13(18)19)16-17(11)9-5-6-10(14)8(2)7-9/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyWYKNGRLZFBBXHG-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.37
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 62812225) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
PubChem CID62812225
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccc(F)c(C)c1
InChIInChI=1S/C13H14FN3O2/c1-3-4-11-15-12(13(18)19)16-17(11)9-5-6-10(14)8(2)7-9/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyWYKNGRLZFBBXHG-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436
5-propyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652369
1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652683
1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652302
5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107645779
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652629
5-ethyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652368
1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652644
1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652600
1-(2,5-dichloro-4-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 104727978
5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652557
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (CID 62812225) is 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is CCCc1nc(C(=O)O)nn1-c1ccc(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is WYKNGRLZFBBXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-4-11-15-12(13(18)19)16-17(11)9-5-6-10(14)8(2)7-9/h5-7H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 62812225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).