2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid

C16H10F3N3O2 — CID 13018697

IUPAC2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)10-5-3-4-9(8-10)13-20-14(22-21-13)11-6-1-2-7-12(11)15(23)24/h1-8H,(H,23,24)(H,20,21,22)
InChIKeyDUWZRUMATYKOPO-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.86
Rot. Bonds3

About 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid

2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid (PubChem CID 13018697) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid
PubChem CID13018697
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)10-5-3-4-9(8-10)13-20-14(22-21-13)11-6-1-2-7-12(11)15(23)24/h1-8H,(H,23,24)(H,20,21,22)
InChIKeyDUWZRUMATYKOPO-UHFFFAOYSA-N
XLogP3.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid (CID 13018697) is 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid is O=C(O)c1ccccc1-c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid?
The InChIKey is DUWZRUMATYKOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)10-5-3-4-9(8-10)13-20-14(22-21-13)11-6-1-2-7-12(11)15(23)24/h1-8H,(H,23,24)(H,20,21,22).
What are the key properties of 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid?
2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid has a molecular weight of 333.27 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]benzoic acid is sourced from PubChem (CID 13018697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).