(5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C18H20N6O — CID 163313912

IUPAC(5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOc1cc(N2Cc3nnc(Cc4ccccc4)n3[C@@H](C)C2)ncn1
InChIInChI=1S/C18H20N6O/c1-13-10-23(15-9-18(25-2)20-12-19-15)11-17-22-21-16(24(13)17)8-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyHIRHZKBCHCFLBZ-ZDUSSCGKSA-N
MW336.40 g/mol
LogP2.25
Rot. Bonds4

About (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

(5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 163313912) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name(5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID163313912
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOc1cc(N2Cc3nnc(Cc4ccccc4)n3[C@@H](C)C2)ncn1
InChIInChI=1S/C18H20N6O/c1-13-10-23(15-9-18(25-2)20-12-19-15)11-17-22-21-16(24(13)17)8-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyHIRHZKBCHCFLBZ-ZDUSSCGKSA-N
XLogP2.25
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 163313912) is (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is COc1cc(N2Cc3nnc(Cc4ccccc4)n3[C@@H](C)C2)ncn1.
What is the InChIKey of (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is HIRHZKBCHCFLBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N6O/c1-13-10-23(15-9-18(25-2)20-12-19-15)11-17-22-21-16(24(13)17)8-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
(5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 336.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-7-(6-methoxypyrimidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 163313912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).