3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C13H16N4O3S — CID 82048204

IUPAC3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cc(-c2nnc3n2NCCS3)cc(OC)c1OC
InChIInChI=1S/C13H16N4O3S/c1-18-9-6-8(7-10(19-2)11(9)20-3)12-15-16-13-17(12)14-4-5-21-13/h6-7,14H,4-5H2,1-3H3
InChIKeyZACGJMDQNDKBCB-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.62
Rot. Bonds4

About 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 82048204) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID82048204
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cc(-c2nnc3n2NCCS3)cc(OC)c1OC
InChIInChI=1S/C13H16N4O3S/c1-18-9-6-8(7-10(19-2)11(9)20-3)12-15-16-13-17(12)14-4-5-21-13/h6-7,14H,4-5H2,1-3H3
InChIKeyZACGJMDQNDKBCB-UHFFFAOYSA-N
XLogP1.62
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 82048204) is 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1cc(-c2nnc3n2NCCS3)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is ZACGJMDQNDKBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-18-9-6-8(7-10(19-2)11(9)20-3)12-15-16-13-17(12)14-4-5-21-13/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 308.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 82048204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).