6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H18N4O2S2 — CID 138106531

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)SCc1nnc2sc(Cc3ccc4c(c3)OCCO4)nn12
InChIInChI=1S/C16H18N4O2S2/c1-10(2)23-9-14-17-18-16-20(14)19-15(24-16)8-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyQEKTZWBJOPSIAP-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.19
Rot. Bonds5

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 138106531) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID138106531
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)SCc1nnc2sc(Cc3ccc4c(c3)OCCO4)nn12
InChIInChI=1S/C16H18N4O2S2/c1-10(2)23-9-14-17-18-16-20(14)19-15(24-16)8-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyQEKTZWBJOPSIAP-UHFFFAOYSA-N
XLogP3.19
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

3-Cyclohexyl-6-(3,4-dimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662408
6-(3,4-Dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662820
6-(3,4-Dimethoxyphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663147
6-Cyclohexyl-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663173
6-(3,4-Dimethoxyphenyl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 661650
3-Benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989942
3-Benzyl-6-(2,3-dihydro-1,4-benzodioxin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2960265
6-Benzyl-3-(2,3-dihydro-1,4-benzodioxin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2973558
3-(2,3-Dihydro-1,4-benzodioxin-2-yl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2975426
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 671577
6-(3,4-Dimethoxybenzyl)-3-(trifluoromethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1841620
6-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[(phenylsulfanyl)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 9507010

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 138106531) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)SCc1nnc2sc(Cc3ccc4c(c3)OCCO4)nn12.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QEKTZWBJOPSIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-10(2)23-9-14-17-18-16-20(14)19-15(24-16)8-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 362.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 138106531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).