3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H11BrN4O2S — CID 22588400

IUPAC3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1cccc(C2=Nn3c(nnc3-c3ccc4c(c3)OCO4)SC2)c1
InChIInChI=1S/C17H11BrN4O2S/c18-12-3-1-2-10(6-12)13-8-25-17-20-19-16(22(17)21-13)11-4-5-14-15(7-11)24-9-23-14/h1-7H,8-9H2
InChIKeyAUJJLXZIANYOAS-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.79
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 22588400) has the molecular formula C17H11BrN4O2S and a molecular weight of 415.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID22588400
Molecular FormulaC17H11BrN4O2S
Molecular Weight415.27 g/mol
Exact Mass413.98
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1cccc(C2=Nn3c(nnc3-c3ccc4c(c3)OCO4)SC2)c1
InChIInChI=1S/C17H11BrN4O2S/c18-12-3-1-2-10(6-12)13-8-25-17-20-19-16(22(17)21-13)11-4-5-14-15(7-11)24-9-23-14/h1-7H,8-9H2
InChIKeyAUJJLXZIANYOAS-UHFFFAOYSA-N
XLogP3.79
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 22588400) is 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Brc1cccc(C2=Nn3c(nnc3-c3ccc4c(c3)OCO4)SC2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is AUJJLXZIANYOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O2S/c18-12-3-1-2-10(6-12)13-8-25-17-20-19-16(22(17)21-13)11-4-5-14-15(7-11)24-9-23-14/h1-7H,8-9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 415.27 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 22588400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).