2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid

C23H24F3N3O2S — CID 69255325

IUPAC2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CC(C)(C)C(=O)O
InChIInChI=1S/C23H24F3N3O2S/c1-14-11-19(10-5-16(14)12-22(3,4)21(30)31)32-13-20-15(2)27-29(28-20)18-8-6-17(7-9-18)23(24,25)26/h5-11H,12-13H2,1-4H3,(H,30,31)
InChIKeyVVZLKRNZSNJIBU-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.85
Rot. Bonds7

About 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid

2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid (PubChem CID 69255325) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid
PubChem CID69255325
Molecular FormulaC23H24F3N3O2S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CC(C)(C)C(=O)O
InChIInChI=1S/C23H24F3N3O2S/c1-14-11-19(10-5-16(14)12-22(3,4)21(30)31)32-13-20-15(2)27-29(28-20)18-8-6-17(7-9-18)23(24,25)26/h5-11H,12-13H2,1-4H3,(H,30,31)
InChIKeyVVZLKRNZSNJIBU-UHFFFAOYSA-N
XLogP5.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid (CID 69255325) is 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid is Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid?
The InChIKey is VVZLKRNZSNJIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-14-11-19(10-5-16(14)12-22(3,4)21(30)31)32-13-20-15(2)27-29(28-20)18-8-6-17(7-9-18)23(24,25)26/h5-11H,12-13H2,1-4H3,(H,30,31).
What are the key properties of 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid?
2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid has a molecular weight of 463.53 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 69255325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).