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

C16H26N4O2 — CID 163307184

IUPAC(5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCN1Cc2nnc(C3CCOCC3)n2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C16H26N4O2/c1-4-19-10-14-17-18-15(12-5-7-22-8-6-12)20(14)13(16(19)21)9-11(2)3/h11-13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyGZIAOWPAGWBRTI-ZDUSSCGKSA-N
MW306.41 g/mol
LogP2.12
Rot. Bonds4

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

(5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163307184) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163307184
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCN1Cc2nnc(C3CCOCC3)n2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C16H26N4O2/c1-4-19-10-14-17-18-15(12-5-7-22-8-6-12)20(14)13(16(19)21)9-11(2)3/h11-13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyGZIAOWPAGWBRTI-ZDUSSCGKSA-N
XLogP2.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163307184) is (5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is CCN1Cc2nnc(C3CCOCC3)n2[C@@H](CC(C)C)C1=O.
What is the InChIKey of (5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is GZIAOWPAGWBRTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-4-19-10-14-17-18-15(12-5-7-22-8-6-12)20(14)13(16(19)21)9-11(2)3/h11-13H,4-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 306.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-ethyl-5-(2-methylpropyl)-3-(oxan-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163307184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).