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

C22H22F3N3O3S — CID 11503666

IUPAC2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCCc1nn(-c2ccc(C(F)(F)F)cc2)nc1CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H22F3N3O3S/c1-3-4-18-19(13-32-17-9-10-20(14(2)11-17)31-12-21(29)30)27-28(26-18)16-7-5-15(6-8-16)22(23,24)25/h5-11H,3-4,12-13H2,1-2H3,(H,29,30)
InChIKeyGYQFWGAZMFEAPM-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.30
Rot. Bonds9

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

2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 11503666) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID11503666
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCCc1nn(-c2ccc(C(F)(F)F)cc2)nc1CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H22F3N3O3S/c1-3-4-18-19(13-32-17-9-10-20(14(2)11-17)31-12-21(29)30)27-28(26-18)16-7-5-15(6-8-16)22(23,24)25/h5-11H,3-4,12-13H2,1-2H3,(H,29,30)
InChIKeyGYQFWGAZMFEAPM-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
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-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (CID 11503666) is 2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is CCCc1nn(-c2ccc(C(F)(F)F)cc2)nc1CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is GYQFWGAZMFEAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-3-4-18-19(13-32-17-9-10-20(14(2)11-17)31-12-21(29)30)27-28(26-18)16-7-5-15(6-8-16)22(23,24)25/h5-11H,3-4,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 465.50 g/mol, XLogP of 5.30, 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-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11503666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).