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

C16H10BrClN4S — CID 3710037

IUPAC6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1cccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)c1
InChIInChI=1S/C16H10BrClN4S/c17-12-5-1-3-10(7-12)14-9-23-16-20-19-15(22(16)21-14)11-4-2-6-13(18)8-11/h1-8H,9H2
InChIKeyXUYUZBUXACMZEB-UHFFFAOYSA-N
MW405.71 g/mol
LogP4.72
Rot. Bonds2

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

6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3710037) has the molecular formula C16H10BrClN4S and a molecular weight of 405.71 g/mol. Its IUPAC name is 6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3710037
Molecular FormulaC16H10BrClN4S
Molecular Weight405.71 g/mol
Exact Mass403.95
IUPAC Name6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1cccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)c1
InChIInChI=1S/C16H10BrClN4S/c17-12-5-1-3-10(7-12)14-9-23-16-20-19-15(22(16)21-14)11-4-2-6-13(18)8-11/h1-8H,9H2
InChIKeyXUYUZBUXACMZEB-UHFFFAOYSA-N
XLogP4.72
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.71
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3710037) is 6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1cccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)c1.
What is the InChIKey of 6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is XUYUZBUXACMZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN4S/c17-12-5-1-3-10(7-12)14-9-23-16-20-19-15(22(16)21-14)11-4-2-6-13(18)8-11/h1-8H,9H2.
What are the key properties of 6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 405.71 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-3-(3-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3710037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).