3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

C12H13BrN4S — CID 24747650

IUPAC3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCc1nnc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C12H12N4S.BrH/c1-2-11-13-14-12-16(11)15-10(8-17-12)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3;1H
InChIKeyWIPSARIROFNIMI-UHFFFAOYSA-N
MW325.24 g/mol
LogP2.78
Rot. Bonds2

About 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 24747650) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID24747650
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCc1nnc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C12H12N4S.BrH/c1-2-11-13-14-12-16(11)15-10(8-17-12)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3;1H
InChIKeyWIPSARIROFNIMI-UHFFFAOYSA-N
XLogP2.78
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 24747650) is 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.CCc1nnc2n1N=C(c1ccccc1)CS2.
What is the InChIKey of 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is WIPSARIROFNIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S.BrH/c1-2-11-13-14-12-16(11)15-10(8-17-12)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3;1H.
What are the key properties of 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 325.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 24747650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).