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

C21H23N5O — CID 163308860

IUPAC(5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCN1Cc2nnc(CCNc3ccccc3)n2[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C21H23N5O/c1-25-15-20-24-23-19(12-13-22-17-10-6-3-7-11-17)26(20)18(21(25)27)14-16-8-4-2-5-9-16/h2-11,18,22H,12-15H2,1H3/t18-/m0/s1
InChIKeyHVKXZVXMAVTXEW-SFHVURJKSA-N
MW361.45 g/mol
LogP2.69
Rot. Bonds6

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

(5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163308860) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163308860
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCN1Cc2nnc(CCNc3ccccc3)n2[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C21H23N5O/c1-25-15-20-24-23-19(12-13-22-17-10-6-3-7-11-17)26(20)18(21(25)27)14-16-8-4-2-5-9-16/h2-11,18,22H,12-15H2,1H3/t18-/m0/s1
InChIKeyHVKXZVXMAVTXEW-SFHVURJKSA-N
XLogP2.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-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
(5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163318436
(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-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
(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
(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
(5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308177
(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163314441

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163308860) is (5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is CN1Cc2nnc(CCNc3ccccc3)n2[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is HVKXZVXMAVTXEW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O/c1-25-15-20-24-23-19(12-13-22-17-10-6-3-7-11-17)26(20)18(21(25)27)14-16-8-4-2-5-9-16/h2-11,18,22H,12-15H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 361.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163308860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).