6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H18N4OS2 — CID 139029606

IUPAC6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)SCc1nnc2sc(COc3cccc4ccccc34)nn12
InChIInChI=1S/C18H18N4OS2/c1-12(2)24-11-16-19-20-18-22(16)21-17(25-18)10-23-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,10-11H2,1-2H3
InChIKeySUJJSNNFMQNXQM-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.56
Rot. Bonds6

About 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 139029606) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID139029606
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)SCc1nnc2sc(COc3cccc4ccccc34)nn12
InChIInChI=1S/C18H18N4OS2/c1-12(2)24-11-16-19-20-18-22(16)21-17(25-18)10-23-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,10-11H2,1-2H3
InChIKeySUJJSNNFMQNXQM-UHFFFAOYSA-N
XLogP4.56
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 139029606) is 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)SCc1nnc2sc(COc3cccc4ccccc34)nn12.
What is the InChIKey of 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SUJJSNNFMQNXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-12(2)24-11-16-19-20-18-22(16)21-17(25-18)10-23-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 370.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 139029606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).