6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H14N4O2S2 — CID 139029613

IUPAC6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)SCc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C14H14N4O2S2/c1-8(2)21-6-12-15-16-14-18(12)17-13(22-14)9-3-4-10-11(5-9)20-7-19-10/h3-5,8H,6-7H2,1-2H3
InChIKeyZURCOQWZWLABOA-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.22
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 139029613) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID139029613
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)SCc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C14H14N4O2S2/c1-8(2)21-6-12-15-16-14-18(12)17-13(22-14)9-3-4-10-11(5-9)20-7-19-10/h3-5,8H,6-7H2,1-2H3
InChIKeyZURCOQWZWLABOA-UHFFFAOYSA-N
XLogP3.22
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.22
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-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 139029613) is 6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)SCc1nnc2sc(-c3ccc4c(c3)OCO4)nn12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZURCOQWZWLABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-8(2)21-6-12-15-16-14-18(12)17-13(22-14)9-3-4-10-11(5-9)20-7-19-10/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 334.43 g/mol, XLogP of 3.22, 4 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-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 139029613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).