6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide

C13H15BrN4S — CID 44789579

IUPAC6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCc1nc2n(n1)N=C(c1ccccc1)CS2
InChIInChI=1S/C13H14N4S.BrH/c1-2-6-12-14-13-17(16-12)15-11(9-18-13)10-7-4-3-5-8-10;/h3-5,7-8H,2,6,9H2,1H3;1H
InChIKeyHPUOAZKEDXGMAR-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.17
Rot. Bonds3

About 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide

6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 44789579) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide
PubChem CID44789579
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCc1nc2n(n1)N=C(c1ccccc1)CS2
InChIInChI=1S/C13H14N4S.BrH/c1-2-6-12-14-13-17(16-12)15-11(9-18-13)10-7-4-3-5-8-10;/h3-5,7-8H,2,6,9H2,1H3;1H
InChIKeyHPUOAZKEDXGMAR-UHFFFAOYSA-N
XLogP3.17
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide (CID 44789579) is 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide is Br.CCCc1nc2n(n1)N=C(c1ccccc1)CS2.
What is the InChIKey of 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is HPUOAZKEDXGMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S.BrH/c1-2-6-12-14-13-17(16-12)15-11(9-18-13)10-7-4-3-5-8-10;/h3-5,7-8H,2,6,9H2,1H3;1H.
What are the key properties of 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide?
6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 339.26 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 44789579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).