7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C13H13N5OS — CID 8564247

IUPAC7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(-c3cccc(N(C)C)c3)nn2c1=O
InChIInChI=1S/C13H13N5OS/c1-8-12(19)18-13(15-14-8)20-11(16-18)9-5-4-6-10(7-9)17(2)3/h4-7H,1-3H3
InChIKeyJOOJPIUPBATELU-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.59
Rot. Bonds2

About 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 8564247) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID8564247
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(-c3cccc(N(C)C)c3)nn2c1=O
InChIInChI=1S/C13H13N5OS/c1-8-12(19)18-13(15-14-8)20-11(16-18)9-5-4-6-10(7-9)17(2)3/h4-7H,1-3H3
InChIKeyJOOJPIUPBATELU-UHFFFAOYSA-N
XLogP1.59
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 8564247) is 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(-c3cccc(N(C)C)c3)nn2c1=O.
What is the InChIKey of 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is JOOJPIUPBATELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-8-12(19)18-13(15-14-8)20-11(16-18)9-5-4-6-10(7-9)17(2)3/h4-7H,1-3H3.
What are the key properties of 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 287.35 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 8564247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).