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

C16H11BrN4S — CID 5253400

IUPAC3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C16H11BrN4S/c17-13-8-6-12(7-9-13)15-18-19-16-21(15)20-14(10-22-16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeySNUMHBBJYVDOPJ-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.07
Rot. Bonds2

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

3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 5253400) has the molecular formula C16H11BrN4S and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID5253400
Molecular FormulaC16H11BrN4S
Molecular Weight371.26 g/mol
Exact Mass369.99
IUPAC Name3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C16H11BrN4S/c17-13-8-6-12(7-9-13)15-18-19-16-21(15)20-14(10-22-16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeySNUMHBBJYVDOPJ-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 3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 5253400) is 3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Brc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is SNUMHBBJYVDOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S/c17-13-8-6-12(7-9-13)15-18-19-16-21(15)20-14(10-22-16)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-bromophenyl)-6-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 3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 5253400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).