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

C26H22F3N3O3 — CID 164585365

IUPAC3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(CCCCO)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)22-10-8-19(9-11-22)24-16-32(31-30-24)23-14-20(13-21(15-23)25(34)35)18-6-4-17(5-7-18)3-1-2-12-33/h4-11,13-16,33H,1-3,12H2,(H,34,35)
InChIKeyVPMRIGSLXBMGAR-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.63
Rot. Bonds8

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

3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585365) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID164585365
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(CCCCO)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)22-10-8-19(9-11-22)24-16-32(31-30-24)23-14-20(13-21(15-23)25(34)35)18-6-4-17(5-7-18)3-1-2-12-33/h4-11,13-16,33H,1-3,12H2,(H,34,35)
InChIKeyVPMRIGSLXBMGAR-UHFFFAOYSA-N
XLogP5.63
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585365) is 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(CCCCO)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is VPMRIGSLXBMGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c27-26(28,29)22-10-8-19(9-11-22)24-16-32(31-30-24)23-14-20(13-21(15-23)25(34)35)18-6-4-17(5-7-18)3-1-2-12-33/h4-11,13-16,33H,1-3,12H2,(H,34,35).
What are the key properties of 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 481.47 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).