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

C13H13BrN4OS — CID 27556857

IUPAC(7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCO[C@@H]1Sc2nnc(C)n2N=C1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN4OS/c1-3-19-12-11(9-4-6-10(14)7-5-9)17-18-8(2)15-16-13(18)20-12/h4-7,12H,3H2,1-2H3/t12-/m1/s1
InChIKeyNBYSUYIUEAYBOQ-GFCCVEGCSA-N
MW353.25 g/mol
LogP3.07
Rot. Bonds3

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

(7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 27556857) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is (7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID27556857
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name(7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCO[C@@H]1Sc2nnc(C)n2N=C1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN4OS/c1-3-19-12-11(9-4-6-10(14)7-5-9)17-18-8(2)15-16-13(18)20-12/h4-7,12H,3H2,1-2H3/t12-/m1/s1
InChIKeyNBYSUYIUEAYBOQ-GFCCVEGCSA-N
XLogP3.07
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 27556857) is (7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCO[C@@H]1Sc2nnc(C)n2N=C1c1ccc(Br)cc1.
What is the InChIKey of (7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is NBYSUYIUEAYBOQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c1-3-19-12-11(9-4-6-10(14)7-5-9)17-18-8(2)15-16-13(18)20-12/h4-7,12H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of (7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 353.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-(4-bromophenyl)-7-ethoxy-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 27556857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).