2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid

C10H6F3N3O2 — CID 67982177

IUPAC2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1-n1nccn1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)6-1-2-8(7(5-6)9(17)18)16-14-3-4-15-16/h1-5H,(H,17,18)
InChIKeyCRIHRUQIIKSHNA-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.98
Rot. Bonds2

About 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid

2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid (PubChem CID 67982177) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid
PubChem CID67982177
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Name2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1-n1nccn1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)6-1-2-8(7(5-6)9(17)18)16-14-3-4-15-16/h1-5H,(H,17,18)
InChIKeyCRIHRUQIIKSHNA-UHFFFAOYSA-N
XLogP1.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 53260165
2-(2H-1,2,3-Triazol-2-yl)benzoic acid
CID 21313592
2-Fluoro-6-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 67086627
2-(2H-1,2,3-triazol-2-yl)-4-(trifluoromethyl)benzoic acid
CID 101043235
3-Fluoro-2-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 67086549
4-fluoro-2-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 67086886
5-fluoro-2-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 67086948
3-fluoro-2-(1H-1,2,3-triazol-1-yl)benzoic acid
CID 67087111
4,5-Difluoro-2-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 67116235
2-Fluoro-3-methyl-6-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 67982568
5-fluoro-2-(1H-1,2,3-triazol-1-yl)benzoic acid
CID 84015330
2-Fluoro-5-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 84674822

Frequently Asked Questions

What is the IUPAC name of 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid (CID 67982177) is 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1-n1nccn1.
What is the InChIKey of 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is CRIHRUQIIKSHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c11-10(12,13)6-1-2-8(7(5-6)9(17)18)16-14-3-4-15-16/h1-5H,(H,17,18).
What are the key properties of 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid?
2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 257.17 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-2-yl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67982177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).