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

C24H25N5OS — CID 121258227

IUPAC[(8R)-3-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC=C/C(=N\C(C)=C/C)c1nnc2n1CCN(C(=O)c1ccc(-c3cccs3)cc1)[C@@H]2C
InChIInChI=1S/C24H25N5OS/c1-5-16(3)25-20(6-2)23-27-26-22-17(4)28(13-14-29(22)23)24(30)19-11-9-18(10-12-19)21-8-7-15-31-21/h5-12,15,17H,2,13-14H2,1,3-4H3/b16-5-,25-20+/t17-/m1/s1
InChIKeyJFBYXHQIOHHZNL-DHLOAIIYSA-N
MW431.57 g/mol
LogP5.12
Rot. Bonds5

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

[(8R)-3-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 121258227) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is [(8R)-3-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-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-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID121258227
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name[(8R)-3-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC=C/C(=N\C(C)=C/C)c1nnc2n1CCN(C(=O)c1ccc(-c3cccs3)cc1)[C@@H]2C
InChIInChI=1S/C24H25N5OS/c1-5-16(3)25-20(6-2)23-27-26-22-17(4)28(13-14-29(22)23)24(30)19-11-9-18(10-12-19)21-8-7-15-31-21/h5-12,15,17H,2,13-14H2,1,3-4H3/b16-5-,25-20+/t17-/m1/s1
InChIKeyJFBYXHQIOHHZNL-DHLOAIIYSA-N
XLogP5.12
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.12
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-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-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-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 121258227) is [(8R)-3-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-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-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-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-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is C=C/C(=N\C(C)=C/C)c1nnc2n1CCN(C(=O)c1ccc(-c3cccs3)cc1)[C@@H]2C.
What is the InChIKey of [(8R)-3-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is JFBYXHQIOHHZNL-DHLOAIIYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-5-16(3)25-20(6-2)23-27-26-22-17(4)28(13-14-29(22)23)24(30)19-11-9-18(10-12-19)21-8-7-15-31-21/h5-12,15,17H,2,13-14H2,1,3-4H3/b16-5-,25-20+/t17-/m1/s1.
What are the key properties of [(8R)-3-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[(8R)-3-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-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 431.57 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-3-[N-[(Z)-but-2-en-2-yl]-C-ethenylcarbonimidoyl]-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 121258227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).