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

C15H19BrN4O2S — CID 6603454

IUPAC6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2
InChIInChI=1S/C15H18N4O2S.BrH/c1-4-5-14-16-17-15-19(14)18-11(9-22-15)10-6-7-12(20-2)13(8-10)21-3;/h6-8H,4-5,9H2,1-3H3;1H
InChIKeyDZKOPVFYUUQYNX-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.18
Rot. Bonds5

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

6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 6603454) has the molecular formula C15H19BrN4O2S and a molecular weight of 399.31 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID6603454
Molecular FormulaC15H19BrN4O2S
Molecular Weight399.31 g/mol
Exact Mass398.04
IUPAC Name6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2
InChIInChI=1S/C15H18N4O2S.BrH/c1-4-5-14-16-17-15-19(14)18-11(9-22-15)10-6-7-12(20-2)13(8-10)21-3;/h6-8H,4-5,9H2,1-3H3;1H
InChIKeyDZKOPVFYUUQYNX-UHFFFAOYSA-N
XLogP3.18
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 6603454) is 6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is DZKOPVFYUUQYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S.BrH/c1-4-5-14-16-17-15-19(14)18-11(9-22-15)10-6-7-12(20-2)13(8-10)21-3;/h6-8H,4-5,9H2,1-3H3;1H.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 399.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 6603454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).