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

C13H13FN4S — CID 25020864

IUPAC3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCc1nnc2sc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C13H13FN4S/c1-2-3-4-11-15-16-13-18(11)17-12(19-13)9-5-7-10(14)8-6-9/h5-8H,2-4H2,1H3
InChIKeyVHPQEWHYYGQIIQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.33
Rot. Bonds4

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

3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25020864) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25020864
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCc1nnc2sc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C13H13FN4S/c1-2-3-4-11-15-16-13-18(11)17-12(19-13)9-5-7-10(14)8-6-9/h5-8H,2-4H2,1H3
InChIKeyVHPQEWHYYGQIIQ-UHFFFAOYSA-N
XLogP3.33
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638112
3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25239858
3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020869
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25239429
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736
6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17196034
6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42569320
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638140
3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841773

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25020864) is 3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCCc1nnc2sc(-c3ccc(F)cc3)nn12.
What is the InChIKey of 3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VHPQEWHYYGQIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-2-3-4-11-15-16-13-18(11)17-12(19-13)9-5-7-10(14)8-6-9/h5-8H,2-4H2,1H3.
What are the key properties of 3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 276.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25020864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).