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

C19H27N5O — CID 164692702

IUPAC(5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCN1Cc2nnc(CNCc3ccccc3)n2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C19H27N5O/c1-4-23-13-18-22-21-17(12-20-11-15-8-6-5-7-9-15)24(18)16(19(23)25)10-14(2)3/h5-9,14,16,20H,4,10-13H2,1-3H3/t16-/m0/s1
InChIKeyDUVSZFIUMXJDOX-INIZCTEOSA-N
MW341.46 g/mol
LogP2.52
Rot. Bonds7

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

(5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 164692702) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID164692702
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCN1Cc2nnc(CNCc3ccccc3)n2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C19H27N5O/c1-4-23-13-18-22-21-17(12-20-11-15-8-6-5-7-9-15)24(18)16(19(23)25)10-14(2)3/h5-9,14,16,20H,4,10-13H2,1-3H3/t16-/m0/s1
InChIKeyDUVSZFIUMXJDOX-INIZCTEOSA-N
XLogP2.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
CID 171317301
(5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164696222
(5S)-7-ethyl-3-(4-fluorophenyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163315694
(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163314441
(5S)-3-(2-aminoethyl)-7-benzyl-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164700140
(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)-3-(2-anilinoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308860
(5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
CID 171317436
(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-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312556
(3S)-1-ethyl-3-(2-methylpropyl)-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-2,5-dione
CID 165421150
1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride
CID 154919057

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 164692702) is (5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is CCN1Cc2nnc(CNCc3ccccc3)n2[C@@H](CC(C)C)C1=O.
What is the InChIKey of (5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is DUVSZFIUMXJDOX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N5O/c1-4-23-13-18-22-21-17(12-20-11-15-8-6-5-7-9-15)24(18)16(19(23)25)10-14(2)3/h5-9,14,16,20H,4,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 341.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 164692702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).