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

C12H13BrN4OS — CID 18558490

IUPAC6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1ccc(C2=Nn3c(C)nnc3SC2)cc1
InChIInChI=1S/C12H12N4OS.BrH/c1-8-13-14-12-16(8)15-11(7-18-12)9-3-5-10(17-2)6-4-9;/h3-6H,7H2,1-2H3;1H
InChIKeyNSMHKKILWKTKEE-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.53
Rot. Bonds2

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

6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 18558490) has the molecular formula C12H13BrN4OS and a molecular weight of 341.23 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID18558490
Molecular FormulaC12H13BrN4OS
Molecular Weight341.23 g/mol
Exact Mass340.00
IUPAC Name6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1ccc(C2=Nn3c(C)nnc3SC2)cc1
InChIInChI=1S/C12H12N4OS.BrH/c1-8-13-14-12-16(8)15-11(7-18-12)9-3-5-10(17-2)6-4-9;/h3-6H,7H2,1-2H3;1H
InChIKeyNSMHKKILWKTKEE-UHFFFAOYSA-N
XLogP2.53
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 18558490) is 6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.COc1ccc(C2=Nn3c(C)nnc3SC2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is NSMHKKILWKTKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS.BrH/c1-8-13-14-12-16(8)15-11(7-18-12)9-3-5-10(17-2)6-4-9;/h3-6H,7H2,1-2H3;1H.
What are the key properties of 6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 341.23 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 18558490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).