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

C8H8F3N5O — CID 66283349

IUPAC5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C8H8F3N5O/c1-4-13-5(12-3-8(9,10)11)2-6-14-15-7(17)16(4)6/h2,12H,3H2,1H3,(H,15,17)
InChIKeySSPGSAYBTYNUMR-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.70
Rot. Bonds2

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

5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283349) has the molecular formula C8H8F3N5O and a molecular weight of 247.18 g/mol. Its IUPAC name is 5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283349
Molecular FormulaC8H8F3N5O
Molecular Weight247.18 g/mol
Exact Mass247.07
IUPAC Name5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C8H8F3N5O/c1-4-13-5(12-3-8(9,10)11)2-6-14-15-7(17)16(4)6/h2,12H,3H2,1H3,(H,15,17)
InChIKeySSPGSAYBTYNUMR-UHFFFAOYSA-N
XLogP0.70
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283349) is 5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SSPGSAYBTYNUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O/c1-4-13-5(12-3-8(9,10)11)2-6-14-15-7(17)16(4)6/h2,12H,3H2,1H3,(H,15,17).
What are the key properties of 5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 247.18 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).