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

C15H14N6S — CID 56692515

IUPAC3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1cc(-c2nnc3sc(-c4ccccc4)nn23)n(C)n1
InChIInChI=1S/C15H14N6S/c1-3-11-9-12(20(2)18-11)13-16-17-15-21(13)19-14(22-15)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyUOQAECBQEUSJEX-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.82
Rot. Bonds3

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

3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56692515) has the molecular formula C15H14N6S and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56692515
Molecular FormulaC15H14N6S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Name3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1cc(-c2nnc3sc(-c4ccccc4)nn23)n(C)n1
InChIInChI=1S/C15H14N6S/c1-3-11-9-12(20(2)18-11)13-16-17-15-21(13)19-14(22-15)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyUOQAECBQEUSJEX-UHFFFAOYSA-N
XLogP2.82
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56692515) is 3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCc1cc(-c2nnc3sc(-c4ccccc4)nn23)n(C)n1.
What is the InChIKey of 3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UOQAECBQEUSJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6S/c1-3-11-9-12(20(2)18-11)13-16-17-15-21(13)19-14(22-15)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of 3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 310.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56692515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).