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

C14H11F3N4OS — CID 135436966

IUPAC5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCc3ccc(C(F)(F)F)cc3)n12
InChIInChI=1S/C14H11F3N4OS/c1-8-6-11(22)18-12-19-20-13(21(8)12)23-7-9-2-4-10(5-3-9)14(15,16)17/h2-6H,7H2,1H3,(H,18,19,22)
InChIKeyMDEHXOBHSOISLZ-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.04
Rot. Bonds3

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

5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436966) has the molecular formula C14H11F3N4OS and a molecular weight of 340.33 g/mol. Its IUPAC name is 5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436966
Molecular FormulaC14H11F3N4OS
Molecular Weight340.33 g/mol
Exact Mass340.06
IUPAC Name5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCc3ccc(C(F)(F)F)cc3)n12
InChIInChI=1S/C14H11F3N4OS/c1-8-6-11(22)18-12-19-20-13(21(8)12)23-7-9-2-4-10(5-3-9)14(15,16)17/h2-6H,7H2,1H3,(H,18,19,22)
InChIKeyMDEHXOBHSOISLZ-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-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436966) is 5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nnc(SCc3ccc(C(F)(F)F)cc3)n12.
What is the InChIKey of 5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is MDEHXOBHSOISLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4OS/c1-8-6-11(22)18-12-19-20-13(21(8)12)23-7-9-2-4-10(5-3-9)14(15,16)17/h2-6H,7H2,1H3,(H,18,19,22).
What are the key properties of 5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-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-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).