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

C20H15F6N3O3S — CID 11576803

IUPAC2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C20H15F6N3O3S/c1-11-8-14(6-7-16(11)32-9-17(30)31)33-10-15-18(20(24,25)26)28-29(27-15)13-4-2-12(3-5-13)19(21,22)23/h2-8H,9-10H2,1H3,(H,30,31)
InChIKeyHJNCGNDHFDNZLL-UHFFFAOYSA-N
MW491.41 g/mol
LogP5.37
Rot. Bonds7

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

2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 11576803) has the molecular formula C20H15F6N3O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID11576803
Molecular FormulaC20H15F6N3O3S
Molecular Weight491.41 g/mol
Exact Mass491.07
IUPAC Name2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C20H15F6N3O3S/c1-11-8-14(6-7-16(11)32-9-17(30)31)33-10-15-18(20(24,25)26)28-29(27-15)13-4-2-12(3-5-13)19(21,22)23/h2-8H,9-10H2,1H3,(H,30,31)
InChIKeyHJNCGNDHFDNZLL-UHFFFAOYSA-N
XLogP5.37
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.37
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-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (CID 11576803) is 2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is HJNCGNDHFDNZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O3S/c1-11-8-14(6-7-16(11)32-9-17(30)31)33-10-15-18(20(24,25)26)28-29(27-15)13-4-2-12(3-5-13)19(21,22)23/h2-8H,9-10H2,1H3,(H,30,31).
What are the key properties of 2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 491.41 g/mol, XLogP of 5.37, 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-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11576803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).