2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid

C19H16F3N3O5S — CID 171612694

IUPAC2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16F3N3O5S/c1-12-8-15(6-7-16(12)29-9-17(26)27)31-11-25-18(28)24(10-23-25)13-2-4-14(5-3-13)30-19(20,21)22/h2-8,10H,9,11H2,1H3,(H,26,27)
InChIKeyMFVIQQMMTXCFMD-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.45
Rot. Bonds8

About 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 171612694) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID171612694
Molecular FormulaC19H16F3N3O5S
Molecular Weight455.41 g/mol
Exact Mass455.08
IUPAC Name2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16F3N3O5S/c1-12-8-15(6-7-16(12)29-9-17(26)27)31-11-25-18(28)24(10-23-25)13-2-4-14(5-3-13)30-19(20,21)22/h2-8,10H,9,11H2,1H3,(H,26,27)
InChIKeyMFVIQQMMTXCFMD-UHFFFAOYSA-N
XLogP3.45
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid (CID 171612694) is 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is MFVIQQMMTXCFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c1-12-8-15(6-7-16(12)29-9-17(26)27)31-11-25-18(28)24(10-23-25)13-2-4-14(5-3-13)30-19(20,21)22/h2-8,10H,9,11H2,1H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 455.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 171612694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).