2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole

C21H15F3N6O3S — CID 155534358

IUPAC2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3cc(-c4cc(OC(F)(F)F)ccc4-n4cncn4)nc3s2)cc1OC
InChIInChI=1S/C21H15F3N6O3S/c1-31-17-6-3-12(7-18(17)32-2)19-28-29-9-15(27-20(29)34-19)14-8-13(33-21(22,23)24)4-5-16(14)30-11-25-10-26-30/h3-11H,1-2H3
InChIKeyQXHWQWQUQCPDGC-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.62
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole

2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 155534358) has the molecular formula C21H15F3N6O3S and a molecular weight of 488.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID155534358
Molecular FormulaC21H15F3N6O3S
Molecular Weight488.45 g/mol
Exact Mass488.09
IUPAC Name2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3cc(-c4cc(OC(F)(F)F)ccc4-n4cncn4)nc3s2)cc1OC
InChIInChI=1S/C21H15F3N6O3S/c1-31-17-6-3-12(7-18(17)32-2)19-28-29-9-15(27-20(29)34-19)14-8-13(33-21(22,23)24)4-5-16(14)30-11-25-10-26-30/h3-11H,1-2H3
InChIKeyQXHWQWQUQCPDGC-UHFFFAOYSA-N
XLogP4.62
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole (CID 155534358) is 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole is COc1ccc(-c2nn3cc(-c4cc(OC(F)(F)F)ccc4-n4cncn4)nc3s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is QXHWQWQUQCPDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3S/c1-31-17-6-3-12(7-18(17)32-2)19-28-29-9-15(27-20(29)34-19)14-8-13(33-21(22,23)24)4-5-16(14)30-11-25-10-26-30/h3-11H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole?
2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 488.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 155534358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).