3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C30H26N8O2S2 — CID 10886489

IUPAC3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cc(OCc2nnc3sc(-c4ccccc4)nn23)ccc1OCc1nnc2sc(-c3ccccc3)nn12
InChIInChI=1S/C30H26N8O2S2/c1-30(2,3)22-16-21(39-17-24-31-33-28-37(24)35-26(41-28)19-10-6-4-7-11-19)14-15-23(22)40-18-25-32-34-29-38(25)36-27(42-29)20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3
InChIKeyZQVVVKWGRXLFGH-UHFFFAOYSA-N
MW594.73 g/mol
LogP6.47
Rot. Bonds8

About 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 10886489) has the molecular formula C30H26N8O2S2 and a molecular weight of 594.73 g/mol. Its IUPAC name is 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID10886489
Molecular FormulaC30H26N8O2S2
Molecular Weight594.73 g/mol
Exact Mass594.16
IUPAC Name3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cc(OCc2nnc3sc(-c4ccccc4)nn23)ccc1OCc1nnc2sc(-c3ccccc3)nn12
InChIInChI=1S/C30H26N8O2S2/c1-30(2,3)22-16-21(39-17-24-31-33-28-37(24)35-26(41-28)19-10-6-4-7-11-19)14-15-23(22)40-18-25-32-34-29-38(25)36-27(42-29)20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3
InChIKeyZQVVVKWGRXLFGH-UHFFFAOYSA-N
XLogP6.47
TPSA104.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 10886489) is 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1cc(OCc2nnc3sc(-c4ccccc4)nn23)ccc1OCc1nnc2sc(-c3ccccc3)nn12.
What is the InChIKey of 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZQVVVKWGRXLFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O2S2/c1-30(2,3)22-16-21(39-17-24-31-33-28-37(24)35-26(41-28)19-10-6-4-7-11-19)14-15-23(22)40-18-25-32-34-29-38(25)36-27(42-29)20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3.
What are the key properties of 3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 594.73 g/mol, XLogP of 6.47, 8 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-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 10886489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).