2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid

C22H22F3N3O3S — CID 59645344

IUPAC2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCCCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C22H22F3N3O3S/c1-14-12-18(9-10-20(14)31-13-21(29)30)32-11-3-4-19-15(2)26-28(27-19)17-7-5-16(6-8-17)22(23,24)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,29,30)
InChIKeyJLFQKIBCKQKJFK-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.09
Rot. Bonds9

About 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid (PubChem CID 59645344) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid
PubChem CID59645344
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCCCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C22H22F3N3O3S/c1-14-12-18(9-10-20(14)31-13-21(29)30)32-11-3-4-19-15(2)26-28(27-19)17-7-5-16(6-8-17)22(23,24)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,29,30)
InChIKeyJLFQKIBCKQKJFK-UHFFFAOYSA-N
XLogP5.09
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.09
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 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid (CID 59645344) is 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid is Cc1cc(SCCCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid?
The InChIKey is JLFQKIBCKQKJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-14-12-18(9-10-20(14)31-13-21(29)30)32-11-3-4-19-15(2)26-28(27-19)17-7-5-16(6-8-17)22(23,24)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid has a molecular weight of 465.50 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 59645344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).