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

C16H18N4O — CID 163318436

IUPAC(5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCN1Cc2nnc(C3CC3)n2[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C16H18N4O/c1-19-10-14-17-18-15(12-7-8-12)20(14)13(16(19)21)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t13-/m0/s1
InChIKeyVMRXRRMIUUSILZ-ZDUSSCGKSA-N
MW282.35 g/mol
LogP1.91
Rot. Bonds3

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

(5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163318436) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is (5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163318436
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name(5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCN1Cc2nnc(C3CC3)n2[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C16H18N4O/c1-19-10-14-17-18-15(12-7-8-12)20(14)13(16(19)21)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t13-/m0/s1
InChIKeyVMRXRRMIUUSILZ-ZDUSSCGKSA-N
XLogP1.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312556
(5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164697884
(5R)-5-benzyl-3-cyclobutyl-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308249
(5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
CID 171317436
(5S)-5-benzyl-7-methyl-3-pyridin-3-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164697314
(5R)-5-benzyl-7-methyl-3-pyridin-3-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310605
(5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308860
(5R)-5-benzyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163309048
(5S)-5-benzyl-7-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 165419847
(5R)-5-benzyl-7-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164690921
(3R)-3-benzyl-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-2,5-dione
CID 165417477
(5R)-5-benzyl-3-[(2-fluorophenyl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164690476

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163318436) is (5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is CN1Cc2nnc(C3CC3)n2[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is VMRXRRMIUUSILZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O/c1-19-10-14-17-18-15(12-7-8-12)20(14)13(16(19)21)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 282.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163318436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).