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

C13H16N4OS — CID 82047822

IUPAC3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cc2nnc3n2NC(C)CS3)cc1
InChIInChI=1S/C13H16N4OS/c1-9-8-19-13-15-14-12(17(13)16-9)7-10-3-5-11(18-2)6-4-10/h3-6,9,16H,7-8H2,1-2H3
InChIKeyVFPHXVSTPGAMMZ-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.92
Rot. Bonds3

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

3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 82047822) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID82047822
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cc2nnc3n2NC(C)CS3)cc1
InChIInChI=1S/C13H16N4OS/c1-9-8-19-13-15-14-12(17(13)16-9)7-10-3-5-11(18-2)6-4-10/h3-6,9,16H,7-8H2,1-2H3
InChIKeyVFPHXVSTPGAMMZ-UHFFFAOYSA-N
XLogP1.92
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 82047822) is 3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(Cc2nnc3n2NC(C)CS3)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is VFPHXVSTPGAMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9-8-19-13-15-14-12(17(13)16-9)7-10-3-5-11(18-2)6-4-10/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 276.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 82047822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).