[3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine

C21H18N6S2 — CID 163540110

IUPAC[3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine
SMILES[H]/N=C(\c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2csc(C=C)n2)C1
InChIInChI=1S/C21H18N6S2/c1-2-19-23-16(13-29-19)21-25-24-18-12-26(9-10-27(18)21)20(22)15-7-5-14(6-8-15)17-4-3-11-28-17/h2-8,11,13,22H,1,9-10,12H2/b22-20+
InChIKeyFAJYSOXTFAJPAB-LSDHQDQOSA-N
MW418.55 g/mol
LogP4.61
Rot. Bonds4

About [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine

[3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine (PubChem CID 163540110) has the molecular formula C21H18N6S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine.

Molecular Properties

Compound Name[3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine
PubChem CID163540110
Molecular FormulaC21H18N6S2
Molecular Weight418.55 g/mol
Exact Mass418.10
IUPAC Name[3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine
SMILES[H]/N=C(\c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2csc(C=C)n2)C1
InChIInChI=1S/C21H18N6S2/c1-2-19-23-16(13-29-19)21-25-24-18-12-26(9-10-27(18)21)20(22)15-7-5-14(6-8-15)17-4-3-11-28-17/h2-8,11,13,22H,1,9-10,12H2/b22-20+
InChIKeyFAJYSOXTFAJPAB-LSDHQDQOSA-N
XLogP4.61
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine?
The IUPAC name of [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine (CID 163540110) is [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine.
What is the SMILES notation for [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine?
The canonical SMILES for [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine is [H]/N=C(\c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2csc(C=C)n2)C1.
What is the InChIKey of [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine?
The InChIKey is FAJYSOXTFAJPAB-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H18N6S2/c1-2-19-23-16(13-29-19)21-25-24-18-12-26(9-10-27(18)21)20(22)15-7-5-14(6-8-15)17-4-3-11-28-17/h2-8,11,13,22H,1,9-10,12H2/b22-20+.
What are the key properties of [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine?
[3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine has a molecular weight of 418.55 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanimine is sourced from PubChem (CID 163540110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).