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

C19H19N5OS — CID 123876706

IUPAC(3-ethanimidoyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-thiophen-2-ylphenyl)methanone
SMILES[H]/N=C(\C)c1nnc2n1CCN(C(=O)c1ccc(-c3cccs3)cc1)C2C
InChIInChI=1S/C19H19N5OS/c1-12(20)17-21-22-18-13(2)23(9-10-24(17)18)19(25)15-7-5-14(6-8-15)16-4-3-11-26-16/h3-8,11,13,20H,9-10H2,1-2H3/b20-12+
InChIKeyJQXDVXRTBRQRML-UDWIEESQSA-N
MW365.46 g/mol
LogP3.61
Rot. Bonds3

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

(3-ethanimidoyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-thiophen-2-ylphenyl)methanone (PubChem CID 123876706) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is (3-ethanimidoyl-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(3-ethanimidoyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-thiophen-2-ylphenyl)methanone
PubChem CID123876706
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name(3-ethanimidoyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-thiophen-2-ylphenyl)methanone
SMILES[H]/N=C(\C)c1nnc2n1CCN(C(=O)c1ccc(-c3cccs3)cc1)C2C
InChIInChI=1S/C19H19N5OS/c1-12(20)17-21-22-18-13(2)23(9-10-24(17)18)19(25)15-7-5-14(6-8-15)16-4-3-11-26-16/h3-8,11,13,20H,9-10H2,1-2H3/b20-12+
InChIKeyJQXDVXRTBRQRML-UDWIEESQSA-N
XLogP3.61
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 (3-ethanimidoyl-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 (3-ethanimidoyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-thiophen-2-ylphenyl)methanone (CID 123876706) is (3-ethanimidoyl-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 (3-ethanimidoyl-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 (3-ethanimidoyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-thiophen-2-ylphenyl)methanone is [H]/N=C(\C)c1nnc2n1CCN(C(=O)c1ccc(-c3cccs3)cc1)C2C.
What is the InChIKey of (3-ethanimidoyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is JQXDVXRTBRQRML-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-12(20)17-21-22-18-13(2)23(9-10-24(17)18)19(25)15-7-5-14(6-8-15)16-4-3-11-26-16/h3-8,11,13,20H,9-10H2,1-2H3/b20-12+.
What are the key properties of (3-ethanimidoyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-thiophen-2-ylphenyl)methanone?
(3-ethanimidoyl-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 365.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethanimidoyl-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 123876706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).