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

C13H14N4S — CID 3284414

IUPAC3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1NC(c1ccc(C)cc1)=CS2
InChIInChI=1S/C13H14N4S/c1-3-12-14-15-13-17(12)16-11(8-18-13)10-6-4-9(2)5-7-10/h4-8,16H,3H2,1-2H3
InChIKeyKTMCTZZYLIAKJL-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.80
Rot. Bonds2

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

3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3284414) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3284414
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1NC(c1ccc(C)cc1)=CS2
InChIInChI=1S/C13H14N4S/c1-3-12-14-15-13-17(12)16-11(8-18-13)10-6-4-9(2)5-7-10/h4-8,16H,3H2,1-2H3
InChIKeyKTMCTZZYLIAKJL-UHFFFAOYSA-N
XLogP2.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3284414) is 3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCc1nnc2n1NC(c1ccc(C)cc1)=CS2.
What is the InChIKey of 3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KTMCTZZYLIAKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-3-12-14-15-13-17(12)16-11(8-18-13)10-6-4-9(2)5-7-10/h4-8,16H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 258.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(4-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3284414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).