2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C19H15F4N3O3S — CID 46838980

IUPAC2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cn(-c3ccc(C(F)(F)F)c(F)c3)nn2)ccc1OCC(=O)O
InChIInChI=1S/C19H15F4N3O3S/c1-11-6-14(3-5-17(11)29-9-18(27)28)30-10-12-8-26(25-24-12)13-2-4-15(16(20)7-13)19(21,22)23/h2-8H,9-10H2,1H3,(H,27,28)
InChIKeyXUXILLAWLPHFBQ-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.49
Rot. Bonds7

About 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 46838980) has the molecular formula C19H15F4N3O3S and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID46838980
Molecular FormulaC19H15F4N3O3S
Molecular Weight441.41 g/mol
Exact Mass441.08
IUPAC Name2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cn(-c3ccc(C(F)(F)F)c(F)c3)nn2)ccc1OCC(=O)O
InChIInChI=1S/C19H15F4N3O3S/c1-11-6-14(3-5-17(11)29-9-18(27)28)30-10-12-8-26(25-24-12)13-2-4-15(16(20)7-13)19(21,22)23/h2-8H,9-10H2,1H3,(H,27,28)
InChIKeyXUXILLAWLPHFBQ-UHFFFAOYSA-N
XLogP4.49
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 46838980) is 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2cn(-c3ccc(C(F)(F)F)c(F)c3)nn2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is XUXILLAWLPHFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3S/c1-11-6-14(3-5-17(11)29-9-18(27)28)30-10-12-8-26(25-24-12)13-2-4-15(16(20)7-13)19(21,22)23/h2-8H,9-10H2,1H3,(H,27,28).
What are the key properties of 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 441.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 46838980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).