5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C15H13F3N4OS — CID 135732192

IUPAC5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCc3cccc(C(F)(F)F)c3)nnc2[nH]c1=O
InChIInChI=1S/C15H13F3N4OS/c1-8-9(2)22-13(19-12(8)23)20-21-14(22)24-7-10-4-3-5-11(6-10)15(16,17)18/h3-6H,7H2,1-2H3,(H,19,20,23)
InChIKeyNXIYJBHAABITTL-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.35
Rot. Bonds3

About 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732192) has the molecular formula C15H13F3N4OS and a molecular weight of 354.36 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732192
Molecular FormulaC15H13F3N4OS
Molecular Weight354.36 g/mol
Exact Mass354.08
IUPAC Name5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCc3cccc(C(F)(F)F)c3)nnc2[nH]c1=O
InChIInChI=1S/C15H13F3N4OS/c1-8-9(2)22-13(19-12(8)23)20-21-14(22)24-7-10-4-3-5-11(6-10)15(16,17)18/h3-6H,7H2,1-2H3,(H,19,20,23)
InChIKeyNXIYJBHAABITTL-UHFFFAOYSA-N
XLogP3.35
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732192) is 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1c(C)n2c(SCc3cccc(C(F)(F)F)c3)nnc2[nH]c1=O.
What is the InChIKey of 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is NXIYJBHAABITTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4OS/c1-8-9(2)22-13(19-12(8)23)20-21-14(22)24-7-10-4-3-5-11(6-10)15(16,17)18/h3-6H,7H2,1-2H3,(H,19,20,23).
What are the key properties of 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 354.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).