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

C22H15F3N4O2 — CID 164585341

IUPAC3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESNc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)17-5-1-14(2-6-17)20-12-29(28-27-20)19-10-15(9-16(11-19)21(30)31)13-3-7-18(26)8-4-13/h1-12H,26H2,(H,30,31)
InChIKeyDGCPGGMLIXBHHJ-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.90
Rot. Bonds4

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

3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585341) has the molecular formula C22H15F3N4O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID164585341
Molecular FormulaC22H15F3N4O2
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC Name3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESNc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)17-5-1-14(2-6-17)20-12-29(28-27-20)19-10-15(9-16(11-19)21(30)31)13-3-7-18(26)8-4-13/h1-12H,26H2,(H,30,31)
InChIKeyDGCPGGMLIXBHHJ-UHFFFAOYSA-N
XLogP4.90
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585341) is 3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is Nc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is DGCPGGMLIXBHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2/c23-22(24,25)17-5-1-14(2-6-17)20-12-29(28-27-20)19-10-15(9-16(11-19)21(30)31)13-3-7-18(26)8-4-13/h1-12H,26H2,(H,30,31).
What are the key properties of 3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 424.38 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).