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

C16H22N3OS+ — CID 22758590

IUPAC3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol
SMILESC=CC[N+]1=C2SCC(O)(c3ccccc3)N2CN(CC)C1
InChIInChI=1S/C16H22N3OS/c1-3-10-18-12-17(4-2)13-19-15(18)21-11-16(19,20)14-8-6-5-7-9-14/h3,5-9,20H,1,4,10-13H2,2H3/q+1
InChIKeyBJDSIQLKHVFDRQ-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.69
Rot. Bonds4

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

3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol (PubChem CID 22758590) has the molecular formula C16H22N3OS+ and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol.

Molecular Properties

Compound Name3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol
PubChem CID22758590
Molecular FormulaC16H22N3OS+
Molecular Weight304.44 g/mol
Exact Mass304.15
IUPAC Name3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol
SMILESC=CC[N+]1=C2SCC(O)(c3ccccc3)N2CN(CC)C1
InChIInChI=1S/C16H22N3OS/c1-3-10-18-12-17(4-2)13-19-15(18)21-11-16(19,20)14-8-6-5-7-9-14/h3,5-9,20H,1,4,10-13H2,2H3/q+1
InChIKeyBJDSIQLKHVFDRQ-UHFFFAOYSA-N
XLogP1.69
TPSA29.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol?
The IUPAC name of 3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol (CID 22758590) is 3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol.
What is the SMILES notation for 3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol?
The canonical SMILES for 3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol is C=CC[N+]1=C2SCC(O)(c3ccccc3)N2CN(CC)C1.
What is the InChIKey of 3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol?
The InChIKey is BJDSIQLKHVFDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3OS/c1-3-10-18-12-17(4-2)13-19-15(18)21-11-16(19,20)14-8-6-5-7-9-14/h3,5-9,20H,1,4,10-13H2,2H3/q+1.
What are the key properties of 3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol?
3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol has a molecular weight of 304.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-phenyl-1-prop-2-enyl-4,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-1-ium-6-ol is sourced from PubChem (CID 22758590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).