4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid

C13H14FN3O2 — CID 155193092

IUPAC4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid
SMILESCC(C)(F)Cn1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C13H14FN3O2/c1-13(2,14)8-17-7-11(15-16-17)9-3-5-10(6-4-9)12(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyLQEHKLFVFGTTMN-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.39
Rot. Bonds4

About 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid

4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid (PubChem CID 155193092) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid
PubChem CID155193092
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid
SMILESCC(C)(F)Cn1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C13H14FN3O2/c1-13(2,14)8-17-7-11(15-16-17)9-3-5-10(6-4-9)12(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyLQEHKLFVFGTTMN-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid (CID 155193092) is 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid is CC(C)(F)Cn1cc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid?
The InChIKey is LQEHKLFVFGTTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-13(2,14)8-17-7-11(15-16-17)9-3-5-10(6-4-9)12(18)19/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid?
4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoro-2-methylpropyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 155193092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).