[(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

C22H20N6OS — CID 118735353

IUPAC[(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCc1cncc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIInChI=1S/C22H20N6OS/c1-14-12-23-13-18(24-14)21-26-25-20-15(2)27(9-10-28(20)21)22(29)17-7-5-16(6-8-17)19-4-3-11-30-19/h3-8,11-13,15H,9-10H2,1-2H3/t15-/m1/s1
InChIKeyVWHSUJREXZPXOB-OAHLLOKOSA-N
MW416.51 g/mol
LogP3.99
Rot. Bonds3

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

[(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 118735353) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is [(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID118735353
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name[(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCc1cncc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIInChI=1S/C22H20N6OS/c1-14-12-23-13-18(24-14)21-26-25-20-15(2)27(9-10-28(20)21)22(29)17-7-5-16(6-8-17)19-4-3-11-30-19/h3-8,11-13,15H,9-10H2,1-2H3/t15-/m1/s1
InChIKeyVWHSUJREXZPXOB-OAHLLOKOSA-N
XLogP3.99
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 118735353) is [(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is Cc1cncc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1.
What is the InChIKey of [(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is VWHSUJREXZPXOB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-14-12-23-13-18(24-14)21-26-25-20-15(2)27(9-10-28(20)21)22(29)17-7-5-16(6-8-17)19-4-3-11-30-19/h3-8,11-13,15H,9-10H2,1-2H3/t15-/m1/s1.
What are the key properties of [(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 416.51 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-8-methyl-3-(6-methylpyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 118735353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).