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

C19H16F3N3O4S — CID 171612640

IUPAC2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCn2ncn(-c3ccccc3C(F)(F)F)c2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16F3N3O4S/c1-12-8-13(6-7-16(12)29-9-17(26)27)30-11-25-18(28)24(10-23-25)15-5-3-2-4-14(15)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,26,27)
InChIKeyATQBOXHALONFQC-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.57
Rot. Bonds7

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

2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 171612640) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID171612640
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCn2ncn(-c3ccccc3C(F)(F)F)c2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16F3N3O4S/c1-12-8-13(6-7-16(12)29-9-17(26)27)30-11-25-18(28)24(10-23-25)15-5-3-2-4-14(15)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,26,27)
InChIKeyATQBOXHALONFQC-UHFFFAOYSA-N
XLogP3.57
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid (CID 171612640) is 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCn2ncn(-c3ccccc3C(F)(F)F)c2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is ATQBOXHALONFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-12-8-13(6-7-16(12)29-9-17(26)27)30-11-25-18(28)24(10-23-25)15-5-3-2-4-14(15)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-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 439.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 171612640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).