3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

C18H16F3N3O3S2 — CID 2811639

IUPAC3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O3S2/c1-12-6-8-13(9-7-12)29(26,27)11-10-28-17-23-22-16(25)24(17)15-5-3-2-4-14(15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyZPBNVROQUVTPSD-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.45
Rot. Bonds6

About 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 2811639) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID2811639
Molecular FormulaC18H16F3N3O3S2
Molecular Weight443.47 g/mol
Exact Mass443.06
IUPAC Name3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O3S2/c1-12-6-8-13(9-7-12)29(26,27)11-10-28-17-23-22-16(25)24(17)15-5-3-2-4-14(15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyZPBNVROQUVTPSD-UHFFFAOYSA-N
XLogP3.45
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 2811639) is 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is Cc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZPBNVROQUVTPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c1-12-6-8-13(9-7-12)29(26,27)11-10-28-17-23-22-16(25)24(17)15-5-3-2-4-14(15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,25).
What are the key properties of 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 443.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2811639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).