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

C20H15N5S — CID 1095869

IUPAC3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12
InChIInChI=1S/C20H15N5S/c1-2-18-22-23-20-25(18)24-19(26-20)15-12-17(13-8-4-3-5-9-13)21-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3
InChIKeyMKNAPMDEIUWDEB-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.63
Rot. Bonds3

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

3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1095869) has the molecular formula C20H15N5S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1095869
Molecular FormulaC20H15N5S
Molecular Weight357.44 g/mol
Exact Mass357.10
IUPAC Name3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12
InChIInChI=1S/C20H15N5S/c1-2-18-22-23-20-25(18)24-19(26-20)15-12-17(13-8-4-3-5-9-13)21-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3
InChIKeyMKNAPMDEIUWDEB-UHFFFAOYSA-N
XLogP4.63
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1095869) is 3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12.
What is the InChIKey of 3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MKNAPMDEIUWDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5S/c1-2-18-22-23-20-25(18)24-19(26-20)15-12-17(13-8-4-3-5-9-13)21-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3.
What are the key properties of 3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 357.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1095869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).