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

C20H17ClF3N3O3S — CID 11540081

IUPAC2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(Cl)c(C(F)(F)F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C20H17ClF3N3O3S/c1-11-7-14(4-6-18(11)30-9-19(28)29)31-10-17-12(2)25-27(26-17)13-3-5-16(21)15(8-13)20(22,23)24/h3-8H,9-10H2,1-2H3,(H,28,29)
InChIKeyKEGQIHZEPWEUPQ-UHFFFAOYSA-N
MW471.89 g/mol
LogP5.31
Rot. Bonds7

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

2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11540081) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11540081
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Name2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(Cl)c(C(F)(F)F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C20H17ClF3N3O3S/c1-11-7-14(4-6-18(11)30-9-19(28)29)31-10-17-12(2)25-27(26-17)13-3-5-16(21)15(8-13)20(22,23)24/h3-8H,9-10H2,1-2H3,(H,28,29)
InChIKeyKEGQIHZEPWEUPQ-UHFFFAOYSA-N
XLogP5.31
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.89
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

Ppardelta agonist 2
CID 11539381
2-Methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid
CID 134135544
2-[2-Methyl-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethylsulfanyl]phenoxy]acetic acid
CID 11496136
2-[2-Methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]propanoic acid
CID 11576031
2-[2-Methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[2-Methyl-4-[[5-phenyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11620280
2-[2-Methyl-4-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11669897
2-[4-[[2-(4-Methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11682744
2-[4-[[2-(3,4-Dichlorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11690687
2-[2-Methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11711815
2-[2-Methyl-4-[[5-propyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11503666
1-[2-Methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid
CID 11540674

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 11540081) is 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2nn(-c3ccc(Cl)c(C(F)(F)F)c3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is KEGQIHZEPWEUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-11-7-14(4-6-18(11)30-9-19(28)29)31-10-17-12(2)25-27(26-17)13-3-5-16(21)15(8-13)20(22,23)24/h3-8H,9-10H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 471.89 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11540081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).