2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one

C11H11F3N6O — CID 136957925

IUPAC2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCn3c(nnc3C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C11H11F3N6O/c1-6-15-7(4-9(21)16-6)19-2-3-20-8(5-19)17-18-10(20)11(12,13)14/h4H,2-3,5H2,1H3,(H,15,16,21)
InChIKeyIHLCSJKONHDFIP-UHFFFAOYSA-N
MW300.24 g/mol
LogP0.71
Rot. Bonds1

About 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one

2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one (PubChem CID 136957925) has the molecular formula C11H11F3N6O and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one
PubChem CID136957925
Molecular FormulaC11H11F3N6O
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Name2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCn3c(nnc3C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C11H11F3N6O/c1-6-15-7(4-9(21)16-6)19-2-3-20-8(5-19)17-18-10(20)11(12,13)14/h4H,2-3,5H2,1H3,(H,15,16,21)
InChIKeyIHLCSJKONHDFIP-UHFFFAOYSA-N
XLogP0.71
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one (CID 136957925) is 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one is Cc1nc(N2CCn3c(nnc3C(F)(F)F)C2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one?
The InChIKey is IHLCSJKONHDFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6O/c1-6-15-7(4-9(21)16-6)19-2-3-20-8(5-19)17-18-10(20)11(12,13)14/h4H,2-3,5H2,1H3,(H,15,16,21).
What are the key properties of 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one?
2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one has a molecular weight of 300.24 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).