6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H18N4O2S — CID 662624

IUPAC6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1cc2c(cc1C1=Nn3c(nnc3C3CCCCC3)SC1)OCO2
InChIInChI=1S/C17H18N4O2S/c1-2-4-11(5-3-1)16-18-19-17-21(16)20-13(9-24-17)12-6-7-14-15(8-12)23-10-22-14/h6-8,11H,1-5,9-10H2
InChIKeyVWFLYBOWHWEJAM-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.41
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 662624) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID662624
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1cc2c(cc1C1=Nn3c(nnc3C3CCCCC3)SC1)OCO2
InChIInChI=1S/C17H18N4O2S/c1-2-4-11(5-3-1)16-18-19-17-21(16)20-13(9-24-17)12-6-7-14-15(8-12)23-10-22-14/h6-8,11H,1-5,9-10H2
InChIKeyVWFLYBOWHWEJAM-UHFFFAOYSA-N
XLogP3.41
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 662624) is 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1cc2c(cc1C1=Nn3c(nnc3C3CCCCC3)SC1)OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is VWFLYBOWHWEJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-4-11(5-3-1)16-18-19-17-21(16)20-13(9-24-17)12-6-7-14-15(8-12)23-10-22-14/h6-8,11H,1-5,9-10H2.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 342.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 662624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).