(9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one

C13H15F3N4O2 — CID 137359087

IUPAC(9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)NC[C@@H]2CNCCN12
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)22-11-3-1-9(2-4-11)20-12(21)19-6-5-17-7-10(19)8-18-20/h1-4,10,17-18H,5-8H2/t10-/m0/s1
InChIKeyRYHMUBIQRGMHMU-JTQLQIEISA-N
MW316.28 g/mol
LogP1.30
Rot. Bonds2

About (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one

(9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one (PubChem CID 137359087) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name(9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one
PubChem CID137359087
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name(9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)NC[C@@H]2CNCCN12
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)22-11-3-1-9(2-4-11)20-12(21)19-6-5-17-7-10(19)8-18-20/h1-4,10,17-18H,5-8H2/t10-/m0/s1
InChIKeyRYHMUBIQRGMHMU-JTQLQIEISA-N
XLogP1.30
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one (CID 137359087) is (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one is O=C1N(c2ccc(OC(F)(F)F)cc2)NC[C@@H]2CNCCN12.
What is the InChIKey of (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one?
The InChIKey is RYHMUBIQRGMHMU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N4O2/c14-13(15,16)22-11-3-1-9(2-4-11)20-12(21)19-6-5-17-7-10(19)8-18-20/h1-4,10,17-18H,5-8H2/t10-/m0/s1.
What are the key properties of (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one?
(9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one has a molecular weight of 316.28 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 137359087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).