methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

C27H24F3N3O3 — CID 164585611

IUPACmethyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(CCCCO)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H24F3N3O3/c1-36-26(35)22-14-21(19-7-5-18(6-8-19)4-2-3-13-34)15-24(16-22)33-17-25(31-32-33)20-9-11-23(12-10-20)27(28,29)30/h5-12,14-17,34H,2-4,13H2,1H3
InChIKeyOBIOFPJYBUMTCE-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.72
Rot. Bonds8

About methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (PubChem CID 164585611) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
PubChem CID164585611
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Namemethyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(CCCCO)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H24F3N3O3/c1-36-26(35)22-14-21(19-7-5-18(6-8-19)4-2-3-13-34)15-24(16-22)33-17-25(31-32-33)20-9-11-23(12-10-20)27(28,29)30/h5-12,14-17,34H,2-4,13H2,1H3
InChIKeyOBIOFPJYBUMTCE-UHFFFAOYSA-N
XLogP5.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (CID 164585611) is methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is COC(=O)c1cc(-c2ccc(CCCCO)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The InChIKey is OBIOFPJYBUMTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-36-26(35)22-14-21(19-7-5-18(6-8-19)4-2-3-13-34)15-24(16-22)33-17-25(31-32-33)20-9-11-23(12-10-20)27(28,29)30/h5-12,14-17,34H,2-4,13H2,1H3.
What are the key properties of methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate has a molecular weight of 495.50 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is sourced from PubChem (CID 164585611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).