6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

C13H14BrClN4S — CID 2969534

IUPAC6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CC(C)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C13H13ClN4S.BrH/c1-8(2)12-15-16-13-18(12)17-11(7-19-13)9-3-5-10(14)6-4-9;/h3-6,8H,7H2,1-2H3;1H
InChIKeyAZWRLJQCPGHTQM-UHFFFAOYSA-N
MW373.71 g/mol
LogP3.99
Rot. Bonds2

About 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 2969534) has the molecular formula C13H14BrClN4S and a molecular weight of 373.71 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID2969534
Molecular FormulaC13H14BrClN4S
Molecular Weight373.71 g/mol
Exact Mass371.98
IUPAC Name6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CC(C)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C13H13ClN4S.BrH/c1-8(2)12-15-16-13-18(12)17-11(7-19-13)9-3-5-10(14)6-4-9;/h3-6,8H,7H2,1-2H3;1H
InChIKeyAZWRLJQCPGHTQM-UHFFFAOYSA-N
XLogP3.99
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.71
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 2969534) is 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.CC(C)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2.
What is the InChIKey of 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is AZWRLJQCPGHTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S.BrH/c1-8(2)12-15-16-13-18(12)17-11(7-19-13)9-3-5-10(14)6-4-9;/h3-6,8H,7H2,1-2H3;1H.
What are the key properties of 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 373.71 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 2969534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).