3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H8Cl2N8O2S2 — CID 11070469

IUPAC3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cc(OCc2nnc3scnn23)c(Cl)cc1OCc1nnc2scnn12
InChIInChI=1S/C14H8Cl2N8O2S2/c15-7-1-9(25-3-11-19-21-13-23(11)17-5-27-13)8(16)2-10(7)26-4-12-20-22-14-24(12)18-6-28-14/h1-2,5-6H,3-4H2
InChIKeySQXJAGFZWIANFU-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.15
Rot. Bonds6

About 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11070469) has the molecular formula C14H8Cl2N8O2S2 and a molecular weight of 455.31 g/mol. Its IUPAC name is 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11070469
Molecular FormulaC14H8Cl2N8O2S2
Molecular Weight455.31 g/mol
Exact Mass453.96
IUPAC Name3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cc(OCc2nnc3scnn23)c(Cl)cc1OCc1nnc2scnn12
InChIInChI=1S/C14H8Cl2N8O2S2/c15-7-1-9(25-3-11-19-21-13-23(11)17-5-27-13)8(16)2-10(7)26-4-12-20-22-14-24(12)18-6-28-14/h1-2,5-6H,3-4H2
InChIKeySQXJAGFZWIANFU-UHFFFAOYSA-N
XLogP3.15
TPSA104.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11070469) is 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1cc(OCc2nnc3scnn23)c(Cl)cc1OCc1nnc2scnn12.
What is the InChIKey of 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SQXJAGFZWIANFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N8O2S2/c15-7-1-9(25-3-11-19-21-13-23(11)17-5-27-13)8(16)2-10(7)26-4-12-20-22-14-24(12)18-6-28-14/h1-2,5-6H,3-4H2.
What are the key properties of 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 455.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dichloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethoxy)phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11070469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).