6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C16H11BrN4S — CID 665806

IUPAC6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccccc1C1=Nn2c(nnc2-c2ccccc2)SC1
InChIInChI=1S/C16H11BrN4S/c17-13-9-5-4-8-12(13)14-10-22-16-19-18-15(21(16)20-14)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeySEPWOCPWTJFXTI-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.07
Rot. Bonds2

About 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 665806) has the molecular formula C16H11BrN4S and a molecular weight of 371.26 g/mol. Its IUPAC name is 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID665806
Molecular FormulaC16H11BrN4S
Molecular Weight371.26 g/mol
Exact Mass369.99
IUPAC Name6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccccc1C1=Nn2c(nnc2-c2ccccc2)SC1
InChIInChI=1S/C16H11BrN4S/c17-13-9-5-4-8-12(13)14-10-22-16-19-18-15(21(16)20-14)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeySEPWOCPWTJFXTI-UHFFFAOYSA-N
XLogP4.07
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 665806) is 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Brc1ccccc1C1=Nn2c(nnc2-c2ccccc2)SC1.
What is the InChIKey of 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is SEPWOCPWTJFXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S/c17-13-9-5-4-8-12(13)14-10-22-16-19-18-15(21(16)20-14)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 371.26 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 665806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).