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

C17H18N6O — CID 163312275

IUPAC(5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2ccccc2)Cc2nnc(-c3ccn(C)n3)n21
InChIInChI=1S/C17H18N6O/c1-12-17(24)22(10-13-6-4-3-5-7-13)11-15-18-19-16(23(12)15)14-8-9-21(2)20-14/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyHVLRLTBXXOZVJS-LBPRGKRZSA-N
MW322.37 g/mol
LogP1.78
Rot. Bonds3

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

(5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163312275) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is (5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163312275
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name(5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2ccccc2)Cc2nnc(-c3ccn(C)n3)n21
InChIInChI=1S/C17H18N6O/c1-12-17(24)22(10-13-6-4-3-5-7-13)11-15-18-19-16(23(12)15)14-8-9-21(2)20-14/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyHVLRLTBXXOZVJS-LBPRGKRZSA-N
XLogP1.78
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163312275) is (5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is C[C@H]1C(=O)N(Cc2ccccc2)Cc2nnc(-c3ccn(C)n3)n21.
What is the InChIKey of (5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is HVLRLTBXXOZVJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N6O/c1-12-17(24)22(10-13-6-4-3-5-7-13)11-15-18-19-16(23(12)15)14-8-9-21(2)20-14/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 322.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163312275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).