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

C15H20ClN5O — CID 171317436

IUPAC(5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
SMILESCN1Cc2nnc(CCN)n2[C@@H](Cc2ccccc2)C1=O.Cl
InChIInChI=1S/C15H19N5O.ClH/c1-19-10-14-18-17-13(7-8-16)20(14)12(15(19)21)9-11-5-3-2-4-6-11;/h2-6,12H,7-10,16H2,1H3;1H/t12-;/m0./s1
InChIKeyJHVLLRCYMYHFRK-YDALLXLXSA-N
MW321.81 g/mol
LogP0.96
Rot. Bonds4

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

(5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride (PubChem CID 171317436) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride.

Molecular Properties

Compound Name(5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
PubChem CID171317436
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name(5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
SMILESCN1Cc2nnc(CCN)n2[C@@H](Cc2ccccc2)C1=O.Cl
InChIInChI=1S/C15H19N5O.ClH/c1-19-10-14-18-17-13(7-8-16)20(14)12(15(19)21)9-11-5-3-2-4-6-11;/h2-6,12H,7-10,16H2,1H3;1H/t12-;/m0./s1
InChIKeyJHVLLRCYMYHFRK-YDALLXLXSA-N
XLogP0.96
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The IUPAC name of (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride (CID 171317436) is (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride.
What is the SMILES notation for (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The canonical SMILES for (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride is CN1Cc2nnc(CCN)n2[C@@H](Cc2ccccc2)C1=O.Cl.
What is the InChIKey of (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The InChIKey is JHVLLRCYMYHFRK-YDALLXLXSA-N. The full InChI is InChI=1S/C15H19N5O.ClH/c1-19-10-14-18-17-13(7-8-16)20(14)12(15(19)21)9-11-5-3-2-4-6-11;/h2-6,12H,7-10,16H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
(5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride is sourced from PubChem (CID 171317436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).