2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C21H17F6N3O3S — CID 11720322

IUPAC2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H17F6N3O3S/c1-11-5-16(3-4-18(11)33-9-19(31)32)34-10-17-12(2)28-30(29-17)15-7-13(20(22,23)24)6-14(8-15)21(25,26)27/h3-8H,9-10H2,1-2H3,(H,31,32)
InChIKeyOXMVIQLHDHDEJN-UHFFFAOYSA-N
MW505.44 g/mol
LogP5.68
Rot. Bonds7

About 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11720322) has the molecular formula C21H17F6N3O3S and a molecular weight of 505.44 g/mol. Its IUPAC name is 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11720322
Molecular FormulaC21H17F6N3O3S
Molecular Weight505.44 g/mol
Exact Mass505.09
IUPAC Name2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H17F6N3O3S/c1-11-5-16(3-4-18(11)33-9-19(31)32)34-10-17-12(2)28-30(29-17)15-7-13(20(22,23)24)6-14(8-15)21(25,26)27/h3-8H,9-10H2,1-2H3,(H,31,32)
InChIKeyOXMVIQLHDHDEJN-UHFFFAOYSA-N
XLogP5.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11540081
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 150507229
2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 58733811
2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid
CID 69255325
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid
CID 175188913
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 11720322) is 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2nn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is OXMVIQLHDHDEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O3S/c1-11-5-16(3-4-18(11)33-9-19(31)32)34-10-17-12(2)28-30(29-17)15-7-13(20(22,23)24)6-14(8-15)21(25,26)27/h3-8H,9-10H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 505.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11720322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).