3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide

C19H16BrN5OS — CID 25239428

IUPAC3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)c4cccc(Br)c4)cc3)nn12
InChIInChI=1S/C19H16BrN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)13-8-6-12(7-9-13)11-21-17(26)14-4-3-5-15(20)10-14/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyITARDLYLDWTQKO-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.11
Rot. Bonds5

About 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide

3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (PubChem CID 25239428) has the molecular formula C19H16BrN5OS and a molecular weight of 442.34 g/mol. Its IUPAC name is 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
PubChem CID25239428
Molecular FormulaC19H16BrN5OS
Molecular Weight442.34 g/mol
Exact Mass441.03
IUPAC Name3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)c4cccc(Br)c4)cc3)nn12
InChIInChI=1S/C19H16BrN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)13-8-6-12(7-9-13)11-21-17(26)14-4-3-5-15(20)10-14/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyITARDLYLDWTQKO-UHFFFAOYSA-N
XLogP4.11
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (CID 25239428) is 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is CCc1nnc2sc(-c3ccc(CNC(=O)c4cccc(Br)c4)cc3)nn12.
What is the InChIKey of 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The InChIKey is ITARDLYLDWTQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)13-8-6-12(7-9-13)11-21-17(26)14-4-3-5-15(20)10-14/h3-10H,2,11H2,1H3,(H,21,26).
What are the key properties of 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide has a molecular weight of 442.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 25239428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).