3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H22N4O2S — CID 25020869

IUPAC3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCc1nnc2sc(-c3ccc(OCC)c(OCC)c3)nn12
InChIInChI=1S/C17H22N4O2S/c1-4-7-8-15-18-19-17-21(15)20-16(24-17)12-9-10-13(22-5-2)14(11-12)23-6-3/h9-11H,4-8H2,1-3H3
InChIKeyMZPWKXMVJLLLSX-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.99
Rot. Bonds8

About 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25020869) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25020869
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCc1nnc2sc(-c3ccc(OCC)c(OCC)c3)nn12
InChIInChI=1S/C17H22N4O2S/c1-4-7-8-15-18-19-17-21(15)20-16(24-17)12-9-10-13(22-5-2)14(11-12)23-6-3/h9-11H,4-8H2,1-3H3
InChIKeyMZPWKXMVJLLLSX-UHFFFAOYSA-N
XLogP3.99
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25020869) is 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCCc1nnc2sc(-c3ccc(OCC)c(OCC)c3)nn12.
What is the InChIKey of 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MZPWKXMVJLLLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-4-7-8-15-18-19-17-21(15)20-16(24-17)12-9-10-13(22-5-2)14(11-12)23-6-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 346.46 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25020869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).