3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C10H3F5N4S — CID 91678546

IUPAC3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3c(F)c(F)c(F)c(F)c3F)nn12
InChIInChI=1S/C10H3F5N4S/c1-2-16-17-10-19(2)18-9(20-10)3-4(11)6(13)8(15)7(14)5(3)12/h1H3
InChIKeyVFIHQRWUBNCYKP-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.86
Rot. Bonds1

About 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91678546) has the molecular formula C10H3F5N4S and a molecular weight of 306.22 g/mol. Its IUPAC name is 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91678546
Molecular FormulaC10H3F5N4S
Molecular Weight306.22 g/mol
Exact Mass306.00
IUPAC Name3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3c(F)c(F)c(F)c(F)c3F)nn12
InChIInChI=1S/C10H3F5N4S/c1-2-16-17-10-19(2)18-9(20-10)3-4(11)6(13)8(15)7(14)5(3)12/h1H3
InChIKeyVFIHQRWUBNCYKP-UHFFFAOYSA-N
XLogP2.86
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-difluorophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45490183
6-(3,5-dimethylphenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95910490
2-fluoro-6-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114352034
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)thiophen-3-amine
CID 114352094
6-[3-(chloromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352430
2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine
CID 82484133
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline
CID 114351996
(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanamine
CID 28812162
3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
CID 102552335
2-chloro-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136928539
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 2988650
2-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine
CID 114352052

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91678546) is 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(-c3c(F)c(F)c(F)c(F)c3F)nn12.
What is the InChIKey of 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VFIHQRWUBNCYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F5N4S/c1-2-16-17-10-19(2)18-9(20-10)3-4(11)6(13)8(15)7(14)5(3)12/h1H3.
What are the key properties of 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 306.22 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91678546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).