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

C22H22F3N3O3S — CID 11669897

IUPAC2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1OCC(=O)O
InChIInChI=1S/C22H22F3N3O3S/c1-13(2)21-18(12-32-17-8-9-19(14(3)10-17)31-11-20(29)30)26-28(27-21)16-6-4-15(5-7-16)22(23,24)25/h4-10,13H,11-12H2,1-3H3,(H,29,30)
InChIKeyIOQLUKKUILBLAV-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.47
Rot. Bonds8

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

2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 11669897) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID11669897
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1OCC(=O)O
InChIInChI=1S/C22H22F3N3O3S/c1-13(2)21-18(12-32-17-8-9-19(14(3)10-17)31-11-20(29)30)26-28(27-21)16-6-4-15(5-7-16)22(23,24)25/h4-10,13H,11-12H2,1-3H3,(H,29,30)
InChIKeyIOQLUKKUILBLAV-UHFFFAOYSA-N
XLogP5.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.47
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-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (CID 11669897) is 2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is IOQLUKKUILBLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-13(2)21-18(12-32-17-8-9-19(14(3)10-17)31-11-20(29)30)26-28(27-21)16-6-4-15(5-7-16)22(23,24)25/h4-10,13H,11-12H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 465.50 g/mol, XLogP of 5.47, 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-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11669897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).