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

C15H18N4S — CID 4878328

IUPAC3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cc(C)c(C2=Nn3c(C)nnc3SC2C)cc1C
InChIInChI=1S/C15H18N4S/c1-8-6-10(3)13(7-9(8)2)14-11(4)20-15-17-16-12(5)19(15)18-14/h6-7,11H,1-5H3
InChIKeyNBWXEPWUECLHKT-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.26
Rot. Bonds1

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

3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4878328) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4878328
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cc(C)c(C2=Nn3c(C)nnc3SC2C)cc1C
InChIInChI=1S/C15H18N4S/c1-8-6-10(3)13(7-9(8)2)14-11(4)20-15-17-16-12(5)19(15)18-14/h6-7,11H,1-5H3
InChIKeyNBWXEPWUECLHKT-UHFFFAOYSA-N
XLogP3.26
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4878328) is 3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1cc(C)c(C2=Nn3c(C)nnc3SC2C)cc1C.
What is the InChIKey of 3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is NBWXEPWUECLHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-8-6-10(3)13(7-9(8)2)14-11(4)20-15-17-16-12(5)19(15)18-14/h6-7,11H,1-5H3.
What are the key properties of 3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 286.40 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-(2,4,5-trimethylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4878328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).