2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one

C22H16F3N7O — CID 59453031

IUPAC2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)c2nc(-c3ccc(-c4ncn[nH]4)cc3)cnc2N1
InChIInChI=1S/C22H16F3N7O/c23-22(24,25)16-3-1-2-13(8-16)10-32-11-18(33)30-20-21(32)29-17(9-26-20)14-4-6-15(7-5-14)19-27-12-28-31-19/h1-9,12H,10-11H2,(H,26,30,33)(H,27,28,31)
InChIKeyOSCZBKPQIHRLCX-UHFFFAOYSA-N
MW451.41 g/mol
LogP3.91
Rot. Bonds4

About 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one

2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 59453031) has the molecular formula C22H16F3N7O and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID59453031
Molecular FormulaC22H16F3N7O
Molecular Weight451.41 g/mol
Exact Mass451.14
IUPAC Name2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)c2nc(-c3ccc(-c4ncn[nH]4)cc3)cnc2N1
InChIInChI=1S/C22H16F3N7O/c23-22(24,25)16-3-1-2-13(8-16)10-32-11-18(33)30-20-21(32)29-17(9-26-20)14-4-6-15(7-5-14)19-27-12-28-31-19/h1-9,12H,10-11H2,(H,26,30,33)(H,27,28,31)
InChIKeyOSCZBKPQIHRLCX-UHFFFAOYSA-N
XLogP3.91
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one (CID 59453031) is 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one is O=C1CN(Cc2cccc(C(F)(F)F)c2)c2nc(-c3ccc(-c4ncn[nH]4)cc3)cnc2N1.
What is the InChIKey of 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one?
The InChIKey is OSCZBKPQIHRLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O/c23-22(24,25)16-3-1-2-13(8-16)10-32-11-18(33)30-20-21(32)29-17(9-26-20)14-4-6-15(7-5-14)19-27-12-28-31-19/h1-9,12H,10-11H2,(H,26,30,33)(H,27,28,31).
What are the key properties of 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one?
2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 451.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-8-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 59453031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).