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

C17H13FN4S — CID 11841773

IUPAC3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(Cc4ccccc4F)nnc3s2)cc1
InChIInChI=1S/C17H13FN4S/c1-11-6-8-12(9-7-11)16-21-22-15(19-20-17(22)23-16)10-13-4-2-3-5-14(13)18/h2-9H,10H2,1H3
InChIKeyLVWGTUFKOGDJQS-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.89
Rot. Bonds3

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

3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11841773) has the molecular formula C17H13FN4S and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11841773
Molecular FormulaC17H13FN4S
Molecular Weight324.38 g/mol
Exact Mass324.08
IUPAC Name3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(Cc4ccccc4F)nnc3s2)cc1
InChIInChI=1S/C17H13FN4S/c1-11-6-8-12(9-7-11)16-21-22-15(19-20-17(22)23-16)10-13-4-2-3-5-14(13)18/h2-9H,10H2,1H3
InChIKeyLVWGTUFKOGDJQS-UHFFFAOYSA-N
XLogP3.89
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorophenyl)-3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850292
4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 91679149
6-(4-methylphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937893
6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42569320
6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42611388
6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638083
3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020864
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134716756
6-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304611
3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304885
3-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638112
2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 22778460

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11841773) is 3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nn3c(Cc4ccccc4F)nnc3s2)cc1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LVWGTUFKOGDJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4S/c1-11-6-8-12(9-7-11)16-21-22-15(19-20-17(22)23-16)10-13-4-2-3-5-14(13)18/h2-9H,10H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 324.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11841773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).