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

C20H18F3N3O3S — CID 11539381

IUPAC2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C20H18F3N3O3S/c1-12-9-16(7-8-18(12)29-10-19(27)28)30-11-17-13(2)24-26(25-17)15-5-3-14(4-6-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,27,28)
InChIKeyXJHXZGHPCAKRFK-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.66
Rot. Bonds7

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

2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 11539381) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID11539381
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C20H18F3N3O3S/c1-12-9-16(7-8-18(12)29-10-19(27)28)30-11-17-13(2)24-26(25-17)15-5-3-14(4-6-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,27,28)
InChIKeyXJHXZGHPCAKRFK-UHFFFAOYSA-N
XLogP4.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.66
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-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (CID 11539381) is 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is XJHXZGHPCAKRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-12-9-16(7-8-18(12)29-10-19(27)28)30-11-17-13(2)24-26(25-17)15-5-3-14(4-6-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 437.44 g/mol, XLogP of 4.66, 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-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11539381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).