3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H15FN6OS — CID 985797

IUPAC3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nnc2sc(COc3ccc(F)cc3)nn12
InChIInChI=1S/C16H15FN6OS/c1-3-22-13(8-10(2)20-22)15-18-19-16-23(15)21-14(25-16)9-24-12-6-4-11(17)5-7-12/h4-8H,3,9H2,1-2H3
InChIKeyXZHGSGXUZURGQZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.10
Rot. Bonds5

About 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985797) has the molecular formula C16H15FN6OS and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985797
Molecular FormulaC16H15FN6OS
Molecular Weight358.40 g/mol
Exact Mass358.10
IUPAC Name3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nnc2sc(COc3ccc(F)cc3)nn12
InChIInChI=1S/C16H15FN6OS/c1-3-22-13(8-10(2)20-22)15-18-19-16-23(15)21-14(25-16)9-24-12-6-4-11(17)5-7-12/h4-8H,3,9H2,1-2H3
InChIKeyXZHGSGXUZURGQZ-UHFFFAOYSA-N
XLogP3.10
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985797) is 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCn1nc(C)cc1-c1nnc2sc(COc3ccc(F)cc3)nn12.
What is the InChIKey of 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XZHGSGXUZURGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6OS/c1-3-22-13(8-10(2)20-22)15-18-19-16-23(15)21-14(25-16)9-24-12-6-4-11(17)5-7-12/h4-8H,3,9H2,1-2H3.
What are the key properties of 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 358.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methylpyrazol-3-yl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).