6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide

C12H10BrN5OS — CID 50896146

IUPAC6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide
SMILESCN(C)C(=O)c1nnc2sc(-c3ccc(Br)cc3)nn12
InChIInChI=1S/C12H10BrN5OS/c1-17(2)11(19)9-14-15-12-18(9)16-10(20-12)7-3-5-8(13)6-4-7/h3-6H,1-2H3
InChIKeyCJFSAJFPPYWTKH-UHFFFAOYSA-N
MW352.22 g/mol
LogP2.32
Rot. Bonds2

About 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide

6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide (PubChem CID 50896146) has the molecular formula C12H10BrN5OS and a molecular weight of 352.22 g/mol. Its IUPAC name is 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide.

Molecular Properties

Compound Name6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide
PubChem CID50896146
Molecular FormulaC12H10BrN5OS
Molecular Weight352.22 g/mol
Exact Mass350.98
IUPAC Name6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide
SMILESCN(C)C(=O)c1nnc2sc(-c3ccc(Br)cc3)nn12
InChIInChI=1S/C12H10BrN5OS/c1-17(2)11(19)9-14-15-12-18(9)16-10(20-12)7-3-5-8(13)6-4-7/h3-6H,1-2H3
InChIKeyCJFSAJFPPYWTKH-UHFFFAOYSA-N
XLogP2.32
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide?
The IUPAC name of 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide (CID 50896146) is 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide.
What is the SMILES notation for 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide?
The canonical SMILES for 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide is CN(C)C(=O)c1nnc2sc(-c3ccc(Br)cc3)nn12.
What is the InChIKey of 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide?
The InChIKey is CJFSAJFPPYWTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5OS/c1-17(2)11(19)9-14-15-12-18(9)16-10(20-12)7-3-5-8(13)6-4-7/h3-6H,1-2H3.
What are the key properties of 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide?
6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide has a molecular weight of 352.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-N,N-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide is sourced from PubChem (CID 50896146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).