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

C16H11N5O2S — CID 663334

IUPAC6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2nnc3n2N=C(c2ccc4c(c2)OCO4)CS3)nc1
InChIInChI=1S/C16H11N5O2S/c1-2-6-17-11(3-1)15-18-19-16-21(15)20-12(8-24-16)10-4-5-13-14(7-10)23-9-22-13/h1-7H,8-9H2
InChIKeyPTOSJHAGJGLBHM-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.43
Rot. Bonds2

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

6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 663334) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID663334
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2nnc3n2N=C(c2ccc4c(c2)OCO4)CS3)nc1
InChIInChI=1S/C16H11N5O2S/c1-2-6-17-11(3-1)15-18-19-16-21(15)20-12(8-24-16)10-4-5-13-14(7-10)23-9-22-13/h1-7H,8-9H2
InChIKeyPTOSJHAGJGLBHM-UHFFFAOYSA-N
XLogP2.43
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 663334) is 6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-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-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1ccc(-c2nnc3n2N=C(c2ccc4c(c2)OCO4)CS3)nc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is PTOSJHAGJGLBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c1-2-6-17-11(3-1)15-18-19-16-21(15)20-12(8-24-16)10-4-5-13-14(7-10)23-9-22-13/h1-7H,8-9H2.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 337.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 663334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).