1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone

C23H20N4O4S — CID 53257188

IUPAC1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone
SMILESC#CCOc1ccc(C(C)=O)cc1-c1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2
InChIInChI=1S/C23H20N4O4S/c1-5-10-31-19-8-6-15(14(2)28)11-17(19)22-24-25-23-27(22)26-18(13-32-23)16-7-9-20(29-3)21(12-16)30-4/h1,6-9,11-12H,10,13H2,2-4H3
InChIKeyHUHZMBBQZVONMB-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.54
Rot. Bonds7

About 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone

1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone (PubChem CID 53257188) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone
PubChem CID53257188
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone
SMILESC#CCOc1ccc(C(C)=O)cc1-c1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2
InChIInChI=1S/C23H20N4O4S/c1-5-10-31-19-8-6-15(14(2)28)11-17(19)22-24-25-23-27(22)26-18(13-32-23)16-7-9-20(29-3)21(12-16)30-4/h1,6-9,11-12H,10,13H2,2-4H3
InChIKeyHUHZMBBQZVONMB-UHFFFAOYSA-N
XLogP3.54
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone?
The IUPAC name of 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone (CID 53257188) is 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone is C#CCOc1ccc(C(C)=O)cc1-c1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2.
What is the InChIKey of 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone?
The InChIKey is HUHZMBBQZVONMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-5-10-31-19-8-6-15(14(2)28)11-17(19)22-24-25-23-27(22)26-18(13-32-23)16-7-9-20(29-3)21(12-16)30-4/h1,6-9,11-12H,10,13H2,2-4H3.
What are the key properties of 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone?
1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone has a molecular weight of 448.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-prop-2-ynoxyphenyl]ethanone is sourced from PubChem (CID 53257188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).