5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine

C13H12F3N3OS — CID 16740427

IUPAC5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine
SMILESCc1nnc(SCc2ccc(OC(F)(F)F)cc2)nc1C
InChIInChI=1S/C13H12F3N3OS/c1-8-9(2)18-19-12(17-8)21-7-10-3-5-11(6-4-10)20-13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyLHVIZAHLRZOFFY-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.68
Rot. Bonds4

About 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine

5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine (PubChem CID 16740427) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine.

Molecular Properties

Compound Name5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine
PubChem CID16740427
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine
SMILESCc1nnc(SCc2ccc(OC(F)(F)F)cc2)nc1C
InChIInChI=1S/C13H12F3N3OS/c1-8-9(2)18-19-12(17-8)21-7-10-3-5-11(6-4-10)20-13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyLHVIZAHLRZOFFY-UHFFFAOYSA-N
XLogP3.68
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine?
The IUPAC name of 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine (CID 16740427) is 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine.
What is the SMILES notation for 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine?
The canonical SMILES for 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine is Cc1nnc(SCc2ccc(OC(F)(F)F)cc2)nc1C.
What is the InChIKey of 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine?
The InChIKey is LHVIZAHLRZOFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-8-9(2)18-19-12(17-8)21-7-10-3-5-11(6-4-10)20-13(14,15)16/h3-6H,7H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine?
5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine has a molecular weight of 315.32 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazine is sourced from PubChem (CID 16740427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).