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

C11H10F3N3OS — CID 47106468

IUPAC4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2cccc(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C11H10F3N3OS/c1-17-9(18)15-16-10(17)19-6-7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3,(H,15,18)
InChIKeyVOZQGUPPUQEBGY-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.42
Rot. Bonds3

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

4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 47106468) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID47106468
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2cccc(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C11H10F3N3OS/c1-17-9(18)15-16-10(17)19-6-7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3,(H,15,18)
InChIKeyVOZQGUPPUQEBGY-UHFFFAOYSA-N
XLogP2.42
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 47106468) is 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is Cn1c(SCc2cccc(C(F)(F)F)c2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VOZQGUPPUQEBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c1-17-9(18)15-16-10(17)19-6-7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3,(H,15,18).
What are the key properties of 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 289.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47106468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).