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

C25H20F3N3O3S — CID 11620280

IUPAC2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3N3O3S/c1-16-13-20(11-12-22(16)34-14-23(32)33)35-15-21-24(17-5-3-2-4-6-17)30-31(29-21)19-9-7-18(8-10-19)25(26,27)28/h2-13H,14-15H2,1H3,(H,32,33)
InChIKeyYGUIMTQJMJEDCT-UHFFFAOYSA-N
MW499.51 g/mol
LogP6.02
Rot. Bonds8

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

2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 11620280) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID11620280
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3N3O3S/c1-16-13-20(11-12-22(16)34-14-23(32)33)35-15-21-24(17-5-3-2-4-6-17)30-31(29-21)19-9-7-18(8-10-19)25(26,27)28/h2-13H,14-15H2,1H3,(H,32,33)
InChIKeyYGUIMTQJMJEDCT-UHFFFAOYSA-N
XLogP6.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (CID 11620280) is 2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is YGUIMTQJMJEDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-16-13-20(11-12-22(16)34-14-23(32)33)35-15-21-24(17-5-3-2-4-6-17)30-31(29-21)19-9-7-18(8-10-19)25(26,27)28/h2-13H,14-15H2,1H3,(H,32,33).
What are the key properties of 2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 499.51 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11620280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).