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

C19H25Cl2N5O — CID 171316653

IUPAC(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)Cc2nnc(CC3CCNCC3)n21.Cl
InChIInChI=1S/C19H24ClN5O.ClH/c1-13-19(26)24(11-15-4-2-3-5-16(15)20)12-18-23-22-17(25(13)18)10-14-6-8-21-9-7-14;/h2-5,13-14,21H,6-12H2,1H3;1H/t13-;/m0./s1
InChIKeyPVPLBSJNEQGLBX-ZOWNYOTGSA-N
MW410.35 g/mol
LogP3.00
Rot. Bonds4

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

(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride (PubChem CID 171316653) has the molecular formula C19H25Cl2N5O and a molecular weight of 410.35 g/mol. Its IUPAC name is (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride.

Molecular Properties

Compound Name(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
PubChem CID171316653
Molecular FormulaC19H25Cl2N5O
Molecular Weight410.35 g/mol
Exact Mass409.14
IUPAC Name(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)Cc2nnc(CC3CCNCC3)n21.Cl
InChIInChI=1S/C19H24ClN5O.ClH/c1-13-19(26)24(11-15-4-2-3-5-16(15)20)12-18-23-22-17(25(13)18)10-14-6-8-21-9-7-14;/h2-5,13-14,21H,6-12H2,1H3;1H/t13-;/m0./s1
InChIKeyPVPLBSJNEQGLBX-ZOWNYOTGSA-N
XLogP3.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The IUPAC name of (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride (CID 171316653) is (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride.
What is the SMILES notation for (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The canonical SMILES for (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride is C[C@H]1C(=O)N(Cc2ccccc2Cl)Cc2nnc(CC3CCNCC3)n21.Cl.
What is the InChIKey of (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The InChIKey is PVPLBSJNEQGLBX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H24ClN5O.ClH/c1-13-19(26)24(11-15-4-2-3-5-16(15)20)12-18-23-22-17(25(13)18)10-14-6-8-21-9-7-14;/h2-5,13-14,21H,6-12H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride has a molecular weight of 410.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride is sourced from PubChem (CID 171316653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).