4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid

C17H12F3N3O2 — CID 162407304

IUPAC4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nncc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)14-3-1-2-13(8-14)15-9-21-22-23(15)10-11-4-6-12(7-5-11)16(24)25/h1-9H,10H2,(H,24,25)
InChIKeyDSNWBLPGNBUVKF-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.71
Rot. Bonds4

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

4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid (PubChem CID 162407304) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid
PubChem CID162407304
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nncc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)14-3-1-2-13(8-14)15-9-21-22-23(15)10-11-4-6-12(7-5-11)16(24)25/h1-9H,10H2,(H,24,25)
InChIKeyDSNWBLPGNBUVKF-UHFFFAOYSA-N
XLogP3.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid (CID 162407304) is 4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nncc2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid?
The InChIKey is DSNWBLPGNBUVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)14-3-1-2-13(8-14)15-9-21-22-23(15)10-11-4-6-12(7-5-11)16(24)25/h1-9H,10H2,(H,24,25).
What are the key properties of 4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid?
4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid has a molecular weight of 347.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 162407304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).