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

C18H18N6O — CID 86279160

IUPAC(6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H18N6O/c1-12-11-23-16(15-10-19-8-9-20-15)21-22-17(23)18(25)24(12)13(2)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyZFGBUFOUHWHLIY-STQMWFEESA-N
MW334.38 g/mol
LogP2.34
Rot. Bonds3

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

(6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279160) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is (6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name(6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279160
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name(6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H18N6O/c1-12-11-23-16(15-10-19-8-9-20-15)21-22-17(23)18(25)24(12)13(2)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyZFGBUFOUHWHLIY-STQMWFEESA-N
XLogP2.34
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of (6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279160) is (6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for (6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for (6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1[C@@H](C)c1ccccc1.
What is the InChIKey of (6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is ZFGBUFOUHWHLIY-STQMWFEESA-N. The full InChI is InChI=1S/C18H18N6O/c1-12-11-23-16(15-10-19-8-9-20-15)21-22-17(23)18(25)24(12)13(2)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 334.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-7-[(1S)-1-phenylethyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).