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

C13H12BrN5OS — CID 53095690

IUPAC2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide
SMILESCCCc1nnc2sc(NC(=O)c3ccccc3Br)nn12
InChIInChI=1S/C13H12BrN5OS/c1-2-5-10-16-17-13-19(10)18-12(21-13)15-11(20)8-6-3-4-7-9(8)14/h3-4,6-7H,2,5H2,1H3,(H,15,18,20)
InChIKeyXWDHEZRITPERSY-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.15
Rot. Bonds4

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

2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide (PubChem CID 53095690) has the molecular formula C13H12BrN5OS and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide
PubChem CID53095690
Molecular FormulaC13H12BrN5OS
Molecular Weight366.24 g/mol
Exact Mass364.99
IUPAC Name2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide
SMILESCCCc1nnc2sc(NC(=O)c3ccccc3Br)nn12
InChIInChI=1S/C13H12BrN5OS/c1-2-5-10-16-17-13-19(10)18-12(21-13)15-11(20)8-6-3-4-7-9(8)14/h3-4,6-7H,2,5H2,1H3,(H,15,18,20)
InChIKeyXWDHEZRITPERSY-UHFFFAOYSA-N
XLogP3.15
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide?
The IUPAC name of 2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide (CID 53095690) is 2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide?
The canonical SMILES for 2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide is CCCc1nnc2sc(NC(=O)c3ccccc3Br)nn12.
What is the InChIKey of 2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide?
The InChIKey is XWDHEZRITPERSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5OS/c1-2-5-10-16-17-13-19(10)18-12(21-13)15-11(20)8-6-3-4-7-9(8)14/h3-4,6-7H,2,5H2,1H3,(H,15,18,20).
What are the key properties of 2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide?
2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide has a molecular weight of 366.24 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide is sourced from PubChem (CID 53095690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).