3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide

C17H21N5O4S — CID 22517780

IUPAC3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nn3c(CC(C)C)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C17H21N5O4S/c1-9(2)6-13-19-20-17-22(13)21-16(27-17)18-15(23)10-7-11(24-3)14(26-5)12(8-10)25-4/h7-9H,6H2,1-5H3,(H,18,21,23)
InChIKeyUZBLJWQPBINUIO-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.66
Rot. Bonds7

About 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide

3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 22517780) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
PubChem CID22517780
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nn3c(CC(C)C)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C17H21N5O4S/c1-9(2)6-13-19-20-17-22(13)21-16(27-17)18-15(23)10-7-11(24-3)14(26-5)12(8-10)25-4/h7-9H,6H2,1-5H3,(H,18,21,23)
InChIKeyUZBLJWQPBINUIO-UHFFFAOYSA-N
XLogP2.66
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (CID 22517780) is 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is COc1cc(C(=O)Nc2nn3c(CC(C)C)nnc3s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The InChIKey is UZBLJWQPBINUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-9(2)6-13-19-20-17-22(13)21-16(27-17)18-15(23)10-7-11(24-3)14(26-5)12(8-10)25-4/h7-9H,6H2,1-5H3,(H,18,21,23).
What are the key properties of 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide has a molecular weight of 391.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is sourced from PubChem (CID 22517780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).