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

C10H8F3N3OS — CID 2743301

IUPAC3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3OS/c1-18-9-15-14-8(17)16(9)7-4-2-3-6(5-7)10(11,12)13/h2-5H,1H3,(H,14,17)
InChIKeyZOOYLTZFIIAQAO-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.30
Rot. Bonds2

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

3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 2743301) has the molecular formula C10H8F3N3OS and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID2743301
Molecular FormulaC10H8F3N3OS
Molecular Weight275.26 g/mol
Exact Mass275.03
IUPAC Name3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3OS/c1-18-9-15-14-8(17)16(9)7-4-2-3-6(5-7)10(11,12)13/h2-5H,1H3,(H,14,17)
InChIKeyZOOYLTZFIIAQAO-UHFFFAOYSA-N
XLogP2.30
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 2743301) is 3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is CSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZOOYLTZFIIAQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c1-18-9-15-14-8(17)16(9)7-4-2-3-6(5-7)10(11,12)13/h2-5H,1H3,(H,14,17).
What are the key properties of 3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 275.26 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2743301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).