6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

C17H21BrN4S — CID 45129577

IUPAC6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Cc1nnc2n1N=C(c1ccc(C3CCCCC3)cc1)CS2
InChIInChI=1S/C17H20N4S.BrH/c1-12-18-19-17-21(12)20-16(11-22-17)15-9-7-14(8-10-15)13-5-3-2-4-6-13;/h7-10,13H,2-6,11H2,1H3;1H
InChIKeyKMIRMIGUHOSJHG-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.57
Rot. Bonds2

About 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 45129577) has the molecular formula C17H21BrN4S and a molecular weight of 393.35 g/mol. Its IUPAC name is 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID45129577
Molecular FormulaC17H21BrN4S
Molecular Weight393.35 g/mol
Exact Mass392.07
IUPAC Name6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Cc1nnc2n1N=C(c1ccc(C3CCCCC3)cc1)CS2
InChIInChI=1S/C17H20N4S.BrH/c1-12-18-19-17-21(12)20-16(11-22-17)15-9-7-14(8-10-15)13-5-3-2-4-6-13;/h7-10,13H,2-6,11H2,1H3;1H
InChIKeyKMIRMIGUHOSJHG-UHFFFAOYSA-N
XLogP4.57
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 45129577) is 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.Cc1nnc2n1N=C(c1ccc(C3CCCCC3)cc1)CS2.
What is the InChIKey of 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is KMIRMIGUHOSJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.BrH/c1-12-18-19-17-21(12)20-16(11-22-17)15-9-7-14(8-10-15)13-5-3-2-4-6-13;/h7-10,13H,2-6,11H2,1H3;1H.
What are the key properties of 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 393.35 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 45129577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).