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

C20H20N4O3S — CID 24948182

IUPAC6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc(OC)c1OC
InChIInChI=1S/C20H20N4O3S/c1-12-5-7-13(8-6-12)15-11-28-20-22-21-19(24(20)23-15)14-9-16(25-2)18(27-4)17(10-14)26-3/h5-10H,11H2,1-4H3
InChIKeyNKDYFHYVADOIDJ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.64
Rot. Bonds5

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

6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 24948182) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID24948182
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc(OC)c1OC
InChIInChI=1S/C20H20N4O3S/c1-12-5-7-13(8-6-12)15-11-28-20-22-21-19(24(20)23-15)14-9-16(25-2)18(27-4)17(10-14)26-3/h5-10H,11H2,1-4H3
InChIKeyNKDYFHYVADOIDJ-UHFFFAOYSA-N
XLogP3.64
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 24948182) is 6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1cc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc(OC)c1OC.
What is the InChIKey of 6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is NKDYFHYVADOIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-5-7-13(8-6-12)15-11-28-20-22-21-19(24(20)23-15)14-9-16(25-2)18(27-4)17(10-14)26-3/h5-10H,11H2,1-4H3.
What are the key properties of 6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 396.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 24948182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).