6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H10F4N4S — CID 985644

IUPAC6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(Cc2nn3c(-c4cccc(C(F)(F)F)c4)nnc3s2)cc1
InChIInChI=1S/C17H10F4N4S/c18-13-6-4-10(5-7-13)8-14-24-25-15(22-23-16(25)26-14)11-2-1-3-12(9-11)17(19,20)21/h1-7,9H,8H2
InChIKeyXYQYBSKXSCORRK-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.60
Rot. Bonds3

About 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985644) has the molecular formula C17H10F4N4S and a molecular weight of 378.35 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985644
Molecular FormulaC17H10F4N4S
Molecular Weight378.35 g/mol
Exact Mass378.06
IUPAC Name6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(Cc2nn3c(-c4cccc(C(F)(F)F)c4)nnc3s2)cc1
InChIInChI=1S/C17H10F4N4S/c18-13-6-4-10(5-7-13)8-14-24-25-15(22-23-16(25)26-14)11-2-1-3-12(9-11)17(19,20)21/h1-7,9H,8H2
InChIKeyXYQYBSKXSCORRK-UHFFFAOYSA-N
XLogP4.60
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985692
3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1235396
3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850645
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
6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850641
6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985640
6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338183
3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163918
2-[3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 28912017
6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46949131
2-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 87237269
3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850646

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985644) is 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(Cc2nn3c(-c4cccc(C(F)(F)F)c4)nnc3s2)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XYQYBSKXSCORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4S/c18-13-6-4-10(5-7-13)8-14-24-25-15(22-23-16(25)26-14)11-2-1-3-12(9-11)17(19,20)21/h1-7,9H,8H2.
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 378.35 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).