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

C17H30ClN5O — CID 171316741

IUPAC(5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
SMILESCCN1Cc2nnc(CC3CCNCC3)n2[C@@H](CC(C)C)C1=O.Cl
InChIInChI=1S/C17H29N5O.ClH/c1-4-21-11-16-20-19-15(10-13-5-7-18-8-6-13)22(16)14(17(21)23)9-12(2)3;/h12-14,18H,4-11H2,1-3H3;1H/t14-;/m0./s1
InChIKeyASIDVDWWEOCMAI-UQKRIMTDSA-N
MW355.91 g/mol
LogP2.19
Rot. Bonds5

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

(5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride (PubChem CID 171316741) has the molecular formula C17H30ClN5O and a molecular weight of 355.91 g/mol. Its IUPAC name is (5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride.

Molecular Properties

Compound Name(5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
PubChem CID171316741
Molecular FormulaC17H30ClN5O
Molecular Weight355.91 g/mol
Exact Mass355.21
IUPAC Name(5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
SMILESCCN1Cc2nnc(CC3CCNCC3)n2[C@@H](CC(C)C)C1=O.Cl
InChIInChI=1S/C17H29N5O.ClH/c1-4-21-11-16-20-19-15(10-13-5-7-18-8-6-13)22(16)14(17(21)23)9-12(2)3;/h12-14,18H,4-11H2,1-3H3;1H/t14-;/m0./s1
InChIKeyASIDVDWWEOCMAI-UQKRIMTDSA-N
XLogP2.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The IUPAC name of (5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride (CID 171316741) is (5S)-7-ethyl-5-(2-methylpropyl)-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-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The canonical SMILES for (5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride is CCN1Cc2nnc(CC3CCNCC3)n2[C@@H](CC(C)C)C1=O.Cl.
What is the InChIKey of (5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
The InChIKey is ASIDVDWWEOCMAI-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H29N5O.ClH/c1-4-21-11-16-20-19-15(10-13-5-7-18-8-6-13)22(16)14(17(21)23)9-12(2)3;/h12-14,18H,4-11H2,1-3H3;1H/t14-;/m0./s1.
What are the key properties of (5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride?
(5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride has a molecular weight of 355.91 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-ethyl-5-(2-methylpropyl)-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride is sourced from PubChem (CID 171316741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).