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

C20H21N5OS — CID 121258234

IUPAC[(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC/N=C(\C)c1nnc2n1CCN(C(=O)c1ccc(-c3cccs3)cc1)[C@@H]2C
InChIInChI=1S/C20H21N5OS/c1-13(21-3)18-22-23-19-14(2)24(10-11-25(18)19)20(26)16-8-6-15(7-9-16)17-5-4-12-27-17/h4-9,12,14H,10-11H2,1-3H3/b21-13+/t14-/m1/s1
InChIKeyGNCFMNLGEFVGBM-CNRHGSOZSA-N
MW379.49 g/mol
LogP3.66
Rot. Bonds3

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

[(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 121258234) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is [(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID121258234
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name[(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC/N=C(\C)c1nnc2n1CCN(C(=O)c1ccc(-c3cccs3)cc1)[C@@H]2C
InChIInChI=1S/C20H21N5OS/c1-13(21-3)18-22-23-19-14(2)24(10-11-25(18)19)20(26)16-8-6-15(7-9-16)17-5-4-12-27-17/h4-9,12,14H,10-11H2,1-3H3/b21-13+/t14-/m1/s1
InChIKeyGNCFMNLGEFVGBM-CNRHGSOZSA-N
XLogP3.66
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 121258234) is [(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-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)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is C/N=C(\C)c1nnc2n1CCN(C(=O)c1ccc(-c3cccs3)cc1)[C@@H]2C.
What is the InChIKey of [(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is GNCFMNLGEFVGBM-CNRHGSOZSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-13(21-3)18-22-23-19-14(2)24(10-11-25(18)19)20(26)16-8-6-15(7-9-16)17-5-4-12-27-17/h4-9,12,14H,10-11H2,1-3H3/b21-13+/t14-/m1/s1.
What are the key properties of [(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 379.49 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-3-(C,N-dimethylcarbonimidoyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 121258234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).