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

C17H18N6S — CID 850311

IUPAC6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1cc(-c2nn3c(-c4ccccc4)nnc3s2)n(CC)n1
InChIInChI=1S/C17H18N6S/c1-3-8-13-11-14(22(4-2)20-13)16-21-23-15(18-19-17(23)24-16)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyQKNZWUXENPCHIE-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.69
Rot. Bonds5

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

6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850311) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850311
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1cc(-c2nn3c(-c4ccccc4)nnc3s2)n(CC)n1
InChIInChI=1S/C17H18N6S/c1-3-8-13-11-14(22(4-2)20-13)16-21-23-15(18-19-17(23)24-16)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyQKNZWUXENPCHIE-UHFFFAOYSA-N
XLogP3.69
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850311) is 6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1cc(-c2nn3c(-c4ccccc4)nnc3s2)n(CC)n1.
What is the InChIKey of 6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QKNZWUXENPCHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S/c1-3-8-13-11-14(22(4-2)20-13)16-21-23-15(18-19-17(23)24-16)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3.
What are the key properties of 6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 338.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethyl-3-propylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).