3-[[2-tert-butyl-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

C18H18N8O2S2 — CID 11102278

IUPAC3-[[2-tert-butyl-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
SMILESCC(C)(C)c1cc(OCc2nnc3scnn23)ccc1OCc1nnc2scnn12
InChIInChI=1S/C18H18N8O2S2/c1-18(2,3)12-6-11(27-7-14-21-23-16-25(14)19-9-29-16)4-5-13(12)28-8-15-22-24-17-26(15)20-10-30-17/h4-6,9-10H,7-8H2,1-3H3
InChIKeyWTCVKMPFHMESQY-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.14
Rot. Bonds6

About 3-[[2-tert-butyl-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-tert-butyl-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 11102278) has the molecular formula C18H18N8O2S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 3-[[2-tert-butyl-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-tert-butyl-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 CID11102278
Molecular FormulaC18H18N8O2S2
Molecular Weight442.53 g/mol
Exact Mass442.10
IUPAC Name3-[[2-tert-butyl-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
SMILESCC(C)(C)c1cc(OCc2nnc3scnn23)ccc1OCc1nnc2scnn12
InChIInChI=1S/C18H18N8O2S2/c1-18(2,3)12-6-11(27-7-14-21-23-16-25(14)19-9-29-16)4-5-13(12)28-8-15-22-24-17-26(15)20-10-30-17/h4-6,9-10H,7-8H2,1-3H3
InChIKeyWTCVKMPFHMESQY-UHFFFAOYSA-N
XLogP3.14
TPSA104.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-tert-butyl-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-tert-butyl-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 11102278) is 3-[[2-tert-butyl-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-tert-butyl-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-tert-butyl-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 CC(C)(C)c1cc(OCc2nnc3scnn23)ccc1OCc1nnc2scnn12.
What is the InChIKey of 3-[[2-tert-butyl-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 WTCVKMPFHMESQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2S2/c1-18(2,3)12-6-11(27-7-14-21-23-16-25(14)19-9-29-16)4-5-13(12)28-8-15-22-24-17-26(15)20-10-30-17/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 3-[[2-tert-butyl-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-tert-butyl-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 442.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-tert-butyl-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 11102278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).