2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid

C19H16F3N3O3S — CID 10070932

IUPAC2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)ccc1OCC(=O)O
InChIInChI=1S/C19H16F3N3O3S/c1-12-8-16(6-7-17(12)28-10-18(26)27)29-11-14-9-25(24-23-14)15-4-2-13(3-5-15)19(20,21)22/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyXHPQTYAKVAFOLZ-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.35
Rot. Bonds7

About 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10070932) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10070932
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)ccc1OCC(=O)O
InChIInChI=1S/C19H16F3N3O3S/c1-12-8-16(6-7-17(12)28-10-18(26)27)29-11-14-9-25(24-23-14)15-4-2-13(3-5-15)19(20,21)22/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyXHPQTYAKVAFOLZ-UHFFFAOYSA-N
XLogP4.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.35
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-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (CID 10070932) is 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is XHPQTYAKVAFOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-12-8-16(6-7-17(12)28-10-18(26)27)29-11-14-9-25(24-23-14)15-4-2-13(3-5-15)19(20,21)22/h2-9H,10-11H2,1H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 423.42 g/mol, XLogP of 4.35, 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-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10070932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).