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

C21H20F3N3O3S — CID 11576031

IUPAC2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)C(=O)O
InChIInChI=1S/C21H20F3N3O3S/c1-12-10-17(8-9-19(12)30-14(3)20(28)29)31-11-18-13(2)25-27(26-18)16-6-4-15(5-7-16)21(22,23)24/h4-10,14H,11H2,1-3H3,(H,28,29)
InChIKeyRWIRDRJDXHYSRR-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.05
Rot. Bonds7

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

2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid (PubChem CID 11576031) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid
PubChem CID11576031
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)C(=O)O
InChIInChI=1S/C21H20F3N3O3S/c1-12-10-17(8-9-19(12)30-14(3)20(28)29)31-11-18-13(2)25-27(26-18)16-6-4-15(5-7-16)21(22,23)24/h4-10,14H,11H2,1-3H3,(H,28,29)
InChIKeyRWIRDRJDXHYSRR-UHFFFAOYSA-N
XLogP5.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.05
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-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid (CID 11576031) is 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid is Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid?
The InChIKey is RWIRDRJDXHYSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-12-10-17(8-9-19(12)30-14(3)20(28)29)31-11-18-13(2)25-27(26-18)16-6-4-15(5-7-16)21(22,23)24/h4-10,14H,11H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid?
2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid has a molecular weight of 451.47 g/mol, XLogP of 5.05, 7 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-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 11576031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).