3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C26H20F6N8OS2 — CID 20982414

IUPAC3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(OC(CC)c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1)c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1
InChIInChI=1S/C26H20F6N8OS2/c1-3-17(21-37-39-19(33-35-23(39)42-21)13-7-5-9-15(11-13)25(27,28)29)41-18(4-2)22-38-40-20(34-36-24(40)43-22)14-8-6-10-16(12-14)26(30,31)32/h5-12,17-18H,3-4H2,1-2H3
InChIKeyPHBDOUAHBQUXSB-UHFFFAOYSA-N
MW638.62 g/mol
LogP7.68
Rot. Bonds8

About 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 20982414) has the molecular formula C26H20F6N8OS2 and a molecular weight of 638.62 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID20982414
Molecular FormulaC26H20F6N8OS2
Molecular Weight638.62 g/mol
Exact Mass638.11
IUPAC Name3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(OC(CC)c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1)c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1
InChIInChI=1S/C26H20F6N8OS2/c1-3-17(21-37-39-19(33-35-23(39)42-21)13-7-5-9-15(11-13)25(27,28)29)41-18(4-2)22-38-40-20(34-36-24(40)43-22)14-8-6-10-16(12-14)26(30,31)32/h5-12,17-18H,3-4H2,1-2H3
InChIKeyPHBDOUAHBQUXSB-UHFFFAOYSA-N
XLogP7.68
TPSA95.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1235396
6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985640
6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985644
3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 40976044
6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985799
6-methyl-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850584
ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
CID 114352689
6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 14467852
N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 53095762
3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41133940
N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40964761
6-(3-methylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850279

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 20982414) is 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCC(OC(CC)c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1)c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PHBDOUAHBQUXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N8OS2/c1-3-17(21-37-39-19(33-35-23(39)42-21)13-7-5-9-15(11-13)25(27,28)29)41-18(4-2)22-38-40-20(34-36-24(40)43-22)14-8-6-10-16(12-14)26(30,31)32/h5-12,17-18H,3-4H2,1-2H3.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 638.62 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-6-[1-[1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propoxy]propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 20982414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).