5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid

C13H13ClFN3O2 — CID 107370175

IUPAC5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)nn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H13ClFN3O2/c1-13(2,3)12-16-10(11(19)20)17-18(12)9-5-7(14)4-8(15)6-9/h4-6H,1-3H3,(H,19,20)
InChIKeyDPGPHWPQBOBPMY-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.06
Rot. Bonds2

About 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid

5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 107370175) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID107370175
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Name5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)nn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H13ClFN3O2/c1-13(2,3)12-16-10(11(19)20)17-18(12)9-5-7(14)4-8(15)6-9/h4-6H,1-3H3,(H,19,20)
InChIKeyDPGPHWPQBOBPMY-UHFFFAOYSA-N
XLogP3.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107370172
5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
CID 114840593
5-tert-butyl-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652305
5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107607560
1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652676
5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652458
5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652367
1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652622
1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 104725026
5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652529
3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid
CID 107370229
1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 83087536

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid (CID 107370175) is 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid is CC(C)(C)c1nc(C(=O)O)nn1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is DPGPHWPQBOBPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-13(2,3)12-16-10(11(19)20)17-18(12)9-5-7(14)4-8(15)6-9/h4-6H,1-3H3,(H,19,20).
What are the key properties of 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 297.72 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 107370175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).