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

C14H11F3N4OS — CID 155511379

IUPAC5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C14H11F3N4OS/c1-8-5-11(22)21-12(18-8)19-13(20-21)23-7-9-3-2-4-10(6-9)14(15,16)17/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyZMRNBDZNIGVVOB-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.04
Rot. Bonds3

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

5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155511379) has the molecular formula C14H11F3N4OS and a molecular weight of 340.33 g/mol. Its IUPAC name is 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155511379
Molecular FormulaC14H11F3N4OS
Molecular Weight340.33 g/mol
Exact Mass340.06
IUPAC Name5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C14H11F3N4OS/c1-8-5-11(22)21-12(18-8)19-13(20-21)23-7-9-3-2-4-10(6-9)14(15,16)17/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyZMRNBDZNIGVVOB-UHFFFAOYSA-N
XLogP3.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155511379) is 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(SCc3cccc(C(F)(F)F)c3)nc2n1.
What is the InChIKey of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZMRNBDZNIGVVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4OS/c1-8-5-11(22)21-12(18-8)19-13(20-21)23-7-9-3-2-4-10(6-9)14(15,16)17/h2-6H,7H2,1H3,(H,18,19,20).
What are the key properties of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 340.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155511379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).