3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H14BrFN6S — CID 51048513

IUPAC3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)c(-c2nn3c(-c4ccc(F)c(Br)c4)nnc3s2)c1C
InChIInChI=1S/C16H14BrFN6S/c1-4-23-9(3)13(8(2)21-23)15-22-24-14(19-20-16(24)25-15)10-5-6-12(18)11(17)7-10/h5-7H,4H2,1-3H3
InChIKeyQMAXAVFVCGWULK-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.25
Rot. Bonds3

About 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51048513) has the molecular formula C16H14BrFN6S and a molecular weight of 421.30 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51048513
Molecular FormulaC16H14BrFN6S
Molecular Weight421.30 g/mol
Exact Mass420.02
IUPAC Name3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)c(-c2nn3c(-c4ccc(F)c(Br)c4)nnc3s2)c1C
InChIInChI=1S/C16H14BrFN6S/c1-4-23-9(3)13(8(2)21-23)15-22-24-14(19-20-16(24)25-15)10-5-6-12(18)11(17)7-10/h5-7H,4H2,1-3H3
InChIKeyQMAXAVFVCGWULK-UHFFFAOYSA-N
XLogP4.25
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51048513) is 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCn1nc(C)c(-c2nn3c(-c4ccc(F)c(Br)c4)nnc3s2)c1C.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QMAXAVFVCGWULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN6S/c1-4-23-9(3)13(8(2)21-23)15-22-24-14(19-20-16(24)25-15)10-5-6-12(18)11(17)7-10/h5-7H,4H2,1-3H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 421.30 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51048513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).