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

C14H17BrN4S — CID 18558543

IUPAC6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCc1nnc2n1N=C(c1ccc(C)cc1)CS2
InChIInChI=1S/C14H16N4S.BrH/c1-3-4-13-15-16-14-18(13)17-12(9-19-14)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3;1H
InChIKeyXFYDDUOLLWTHPN-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.48
Rot. Bonds3

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

6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 18558543) has the molecular formula C14H17BrN4S and a molecular weight of 353.29 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID18558543
Molecular FormulaC14H17BrN4S
Molecular Weight353.29 g/mol
Exact Mass352.04
IUPAC Name6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCc1nnc2n1N=C(c1ccc(C)cc1)CS2
InChIInChI=1S/C14H16N4S.BrH/c1-3-4-13-15-16-14-18(13)17-12(9-19-14)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3;1H
InChIKeyXFYDDUOLLWTHPN-UHFFFAOYSA-N
XLogP3.48
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 18558543) is 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.CCCc1nnc2n1N=C(c1ccc(C)cc1)CS2.
What is the InChIKey of 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is XFYDDUOLLWTHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S.BrH/c1-3-4-13-15-16-14-18(13)17-12(9-19-14)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3;1H.
What are the key properties of 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 353.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 18558543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).