(5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride

C17H24ClN5O — CID 171317301

IUPAC(5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
SMILESCCCN1Cc2nnc(CNCc3ccccc3)n2[C@H](C)C1=O.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-3-9-21-12-16-20-19-15(22(16)13(2)17(21)23)11-18-10-14-7-5-4-6-8-14;/h4-8,13,18H,3,9-12H2,1-2H3;1H/t13-;/m1./s1
InChIKeyIRAUAIZRDBQRCL-BTQNPOSSSA-N
MW349.87 g/mol
LogP2.30
Rot. Bonds6

About (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride

(5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride (PubChem CID 171317301) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride.

Molecular Properties

Compound Name(5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
PubChem CID171317301
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name(5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
SMILESCCCN1Cc2nnc(CNCc3ccccc3)n2[C@H](C)C1=O.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-3-9-21-12-16-20-19-15(22(16)13(2)17(21)23)11-18-10-14-7-5-4-6-8-14;/h4-8,13,18H,3,9-12H2,1-2H3;1H/t13-;/m1./s1
InChIKeyIRAUAIZRDBQRCL-BTQNPOSSSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The IUPAC name of (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride (CID 171317301) is (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride.
What is the SMILES notation for (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The canonical SMILES for (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride is CCCN1Cc2nnc(CNCc3ccccc3)n2[C@H](C)C1=O.Cl.
What is the InChIKey of (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The InChIKey is IRAUAIZRDBQRCL-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H23N5O.ClH/c1-3-9-21-12-16-20-19-15(22(16)13(2)17(21)23)11-18-10-14-7-5-4-6-8-14;/h4-8,13,18H,3,9-12H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
(5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride has a molecular weight of 349.87 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride is sourced from PubChem (CID 171317301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).