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

C21H22N4O — CID 163314441

IUPAC(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2ccccc2)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C21H22N4O/c1-16-21(26)24(14-18-10-6-3-7-11-18)15-20-23-22-19(25(16)20)13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m0/s1
InChIKeyAXMDRIZRSZDUEJ-INIZCTEOSA-N
MW346.43 g/mol
LogP3.17
Rot. Bonds5

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

(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163314441) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163314441
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2ccccc2)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C21H22N4O/c1-16-21(26)24(14-18-10-6-3-7-11-18)15-20-23-22-19(25(16)20)13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m0/s1
InChIKeyAXMDRIZRSZDUEJ-INIZCTEOSA-N
XLogP3.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3-(2-aminoethyl)-7-benzyl-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164700140
(5R)-7-benzyl-5-methyl-3-(pyridin-3-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164689494
(5R)-7-benzyl-3-(2-chlorophenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308715
(5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163315618
(5S)-7-benzyl-5-methyl-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310785
(5S)-3,5-dimethyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163307683
(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
(5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312961
(5R)-7-benzyl-5-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163307619
(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163317865
(5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163317108
(5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
CID 171317301

Frequently Asked Questions

What is the IUPAC name of (5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163314441) is (5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-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-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is C[C@H]1C(=O)N(Cc2ccccc2)Cc2nnc(CCc3ccccc3)n21.
What is the InChIKey of (5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is AXMDRIZRSZDUEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16-21(26)24(14-18-10-6-3-7-11-18)15-20-23-22-19(25(16)20)13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 346.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163314441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).