6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one

C22H19N5O2S — CID 71549914

IUPAC6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one
SMILESC[C@@H]1c2nnc(-c3cccc(=O)[nH]3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C22H19N5O2S/c1-14-20-24-25-21(17-4-2-6-19(28)23-17)27(20)12-11-26(14)22(29)16-9-7-15(8-10-16)18-5-3-13-30-18/h2-10,13-14H,11-12H2,1H3,(H,23,28)/t14-/m1/s1
InChIKeyJSJMFCNSTAYAHE-CQSZACIVSA-N
MW417.49 g/mol
LogP3.58
Rot. Bonds3

About 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one

6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one (PubChem CID 71549914) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one
PubChem CID71549914
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one
SMILESC[C@@H]1c2nnc(-c3cccc(=O)[nH]3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C22H19N5O2S/c1-14-20-24-25-21(17-4-2-6-19(28)23-17)27(20)12-11-26(14)22(29)16-9-7-15(8-10-16)18-5-3-13-30-18/h2-10,13-14H,11-12H2,1H3,(H,23,28)/t14-/m1/s1
InChIKeyJSJMFCNSTAYAHE-CQSZACIVSA-N
XLogP3.58
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one?
The IUPAC name of 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one (CID 71549914) is 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one is C[C@@H]1c2nnc(-c3cccc(=O)[nH]3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1.
What is the InChIKey of 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one?
The InChIKey is JSJMFCNSTAYAHE-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-14-20-24-25-21(17-4-2-6-19(28)23-17)27(20)12-11-26(14)22(29)16-9-7-15(8-10-16)18-5-3-13-30-18/h2-10,13-14H,11-12H2,1H3,(H,23,28)/t14-/m1/s1.
What are the key properties of 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one?
6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one has a molecular weight of 417.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 71549914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).