N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide

C17H21N5O2S — CID 22517934

IUPACN-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide
SMILESCCCCc1nnc2sc(NC(=O)COc3ccc(C)c(C)c3)nn12
InChIInChI=1S/C17H21N5O2S/c1-4-5-6-14-19-20-17-22(14)21-16(25-17)18-15(23)10-24-13-8-7-11(2)12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,18,21,23)
InChIKeyHYEFWLMJGHLAJO-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.16
Rot. Bonds7

About N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide

N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 22517934) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide
PubChem CID22517934
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide
SMILESCCCCc1nnc2sc(NC(=O)COc3ccc(C)c(C)c3)nn12
InChIInChI=1S/C17H21N5O2S/c1-4-5-6-14-19-20-17-22(14)21-16(25-17)18-15(23)10-24-13-8-7-11(2)12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,18,21,23)
InChIKeyHYEFWLMJGHLAJO-UHFFFAOYSA-N
XLogP3.16
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide (CID 22517934) is N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide is CCCCc1nnc2sc(NC(=O)COc3ccc(C)c(C)c3)nn12.
What is the InChIKey of N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is HYEFWLMJGHLAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-4-5-6-14-19-20-17-22(14)21-16(25-17)18-15(23)10-24-13-8-7-11(2)12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,18,21,23).
What are the key properties of N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide?
N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 359.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 22517934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).