5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H10F3N5OS — CID 106430908

IUPAC5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCSC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H10F3N5OS/c1-5-14-6(13-2-3-19-9(10,11)12)4-7-15-16-8(18)17(5)7/h4,13H,2-3H2,1H3,(H,16,18)
InChIKeyQVXIIYHORYNAMG-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.39
Rot. Bonds4

About 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106430908) has the molecular formula C9H10F3N5OS and a molecular weight of 293.27 g/mol. Its IUPAC name is 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID106430908
Molecular FormulaC9H10F3N5OS
Molecular Weight293.27 g/mol
Exact Mass293.06
IUPAC Name5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCSC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H10F3N5OS/c1-5-14-6(13-2-3-19-9(10,11)12)4-7-15-16-8(18)17(5)7/h4,13H,2-3H2,1H3,(H,16,18)
InChIKeyQVXIIYHORYNAMG-UHFFFAOYSA-N
XLogP1.39
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106430908) is 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCSC(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QVXIIYHORYNAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5OS/c1-5-14-6(13-2-3-19-9(10,11)12)4-7-15-16-8(18)17(5)7/h4,13H,2-3H2,1H3,(H,16,18).
What are the key properties of 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 293.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106430908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).