3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H13FN4S — CID 3882783

IUPAC3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(C=Cc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C18H13FN4S/c19-15-9-6-13(7-10-15)8-11-17-22-23-16(20-21-18(23)24-17)12-14-4-2-1-3-5-14/h1-11H,12H2
InChIKeyVWMANNXKFVWMIP-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.09
Rot. Bonds4

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

3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3882783) has the molecular formula C18H13FN4S and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3882783
Molecular FormulaC18H13FN4S
Molecular Weight336.40 g/mol
Exact Mass336.08
IUPAC Name3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(C=Cc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C18H13FN4S/c19-15-9-6-13(7-10-15)8-11-17-22-23-16(20-21-18(23)24-17)12-14-4-2-1-3-5-14/h1-11H,12H2
InChIKeyVWMANNXKFVWMIP-UHFFFAOYSA-N
XLogP4.09
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850641
N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine
CID 47001260
3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5177830
3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6471727
3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850645
6-[(E)-2-(4-fluorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5311811
3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42581709
6-[(E)-2-(3-chlorophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871244
3-(3-fluorophenyl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71966491
3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985750
3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850646
3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5306340

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3882783) is 3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(C=Cc2nn3c(Cc4ccccc4)nnc3s2)cc1.
What is the InChIKey of 3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VWMANNXKFVWMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4S/c19-15-9-6-13(7-10-15)8-11-17-22-23-16(20-21-18(23)24-17)12-14-4-2-1-3-5-14/h1-11H,12H2.
What are the key properties of 3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 336.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3882783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).