1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol

C20H24N3OS+ — CID 22758599

IUPAC1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol
SMILESCCN1CN2C(=[N+](Cc3ccccc3)C1)SCC2(O)c1ccccc1
InChIInChI=1S/C20H24N3OS/c1-2-21-15-22(13-17-9-5-3-6-10-17)19-23(16-21)20(24,14-25-19)18-11-7-4-8-12-18/h3-12,24H,2,13-16H2,1H3/q+1
InChIKeyGFGYTLNREYUMPD-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.70
Rot. Bonds4

About 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol

1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol (PubChem CID 22758599) has the molecular formula C20H24N3OS+ and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol.

Molecular Properties

Compound Name1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol
PubChem CID22758599
Molecular FormulaC20H24N3OS+
Molecular Weight354.50 g/mol
Exact Mass354.16
IUPAC Name1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol
SMILESCCN1CN2C(=[N+](Cc3ccccc3)C1)SCC2(O)c1ccccc1
InChIInChI=1S/C20H24N3OS/c1-2-21-15-22(13-17-9-5-3-6-10-17)19-23(16-21)20(24,14-25-19)18-11-7-4-8-12-18/h3-12,24H,2,13-16H2,1H3/q+1
InChIKeyGFGYTLNREYUMPD-UHFFFAOYSA-N
XLogP2.70
TPSA29.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol?
The IUPAC name of 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol (CID 22758599) is 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol.
What is the SMILES notation for 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol?
The canonical SMILES for 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol is CCN1CN2C(=[N+](Cc3ccccc3)C1)SCC2(O)c1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol?
The InChIKey is GFGYTLNREYUMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N3OS/c1-2-21-15-22(13-17-9-5-3-6-10-17)19-23(16-21)20(24,14-25-19)18-11-7-4-8-12-18/h3-12,24H,2,13-16H2,1H3/q+1.
What are the key properties of 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol?
1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol has a molecular weight of 354.50 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-6-phenyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol is sourced from PubChem (CID 22758599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).