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

C16H16N6S — CID 52944816

IUPAC3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nnc2sc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C16H16N6S/c1-4-21-13(9-11(3)19-21)14-17-18-16-22(14)20-15(23-16)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
InChIKeyCVCZUZQUZUNVHN-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.35
Rot. Bonds3

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

3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52944816) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52944816
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nnc2sc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C16H16N6S/c1-4-21-13(9-11(3)19-21)14-17-18-16-22(14)20-15(23-16)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
InChIKeyCVCZUZQUZUNVHN-UHFFFAOYSA-N
XLogP3.35
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52944816) is 3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[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-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCn1nc(C)cc1-c1nnc2sc(-c3ccc(C)cc3)nn12.
What is the InChIKey of 3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CVCZUZQUZUNVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S/c1-4-21-13(9-11(3)19-21)14-17-18-16-22(14)20-15(23-16)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3.
What are the key properties of 3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 324.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methylpyrazol-3-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52944816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).