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

C18H12N4OS2 — CID 6493912

IUPAC6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1csc(-c2nnc3sc(COc4cccc5ccccc45)nn23)c1
InChIInChI=1S/C18H12N4OS2/c1-2-7-13-12(5-1)6-3-8-14(13)23-11-16-21-22-17(15-9-4-10-24-15)19-20-18(22)25-16/h1-10H,11H2
InChIKeyPUBHMQRQGXMNIH-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.65
Rot. Bonds4

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

6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493912) has the molecular formula C18H12N4OS2 and a molecular weight of 364.46 g/mol. Its IUPAC name is 6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493912
Molecular FormulaC18H12N4OS2
Molecular Weight364.46 g/mol
Exact Mass364.05
IUPAC Name6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1csc(-c2nnc3sc(COc4cccc5ccccc45)nn23)c1
InChIInChI=1S/C18H12N4OS2/c1-2-7-13-12(5-1)6-3-8-14(13)23-11-16-21-22-17(15-9-4-10-24-15)19-20-18(22)25-16/h1-10H,11H2
InChIKeyPUBHMQRQGXMNIH-UHFFFAOYSA-N
XLogP4.65
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.65
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-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493912) is 6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1csc(-c2nnc3sc(COc4cccc5ccccc45)nn23)c1.
What is the InChIKey of 6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PUBHMQRQGXMNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4OS2/c1-2-7-13-12(5-1)6-3-8-14(13)23-11-16-21-22-17(15-9-4-10-24-15)19-20-18(22)25-16/h1-10H,11H2.
What are the key properties of 6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 364.46 g/mol, XLogP of 4.65, 4 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-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).