3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

C12H10N4OS — CID 1206891

IUPAC3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCc1nnc2n(c1=O)N=C(c1ccccc1)CS2
InChIInChI=1S/C12H10N4OS/c1-8-11(17)16-12(14-13-8)18-7-10(15-16)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyDKLZGQKTUWILGL-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.30
Rot. Bonds1

About 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (PubChem CID 1206891) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.

Molecular Properties

Compound Name3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
PubChem CID1206891
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCc1nnc2n(c1=O)N=C(c1ccccc1)CS2
InChIInChI=1S/C12H10N4OS/c1-8-11(17)16-12(14-13-8)18-7-10(15-16)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyDKLZGQKTUWILGL-UHFFFAOYSA-N
XLogP1.30
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The IUPAC name of 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (CID 1206891) is 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.
What is the SMILES notation for 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The canonical SMILES for 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is Cc1nnc2n(c1=O)N=C(c1ccccc1)CS2.
What is the InChIKey of 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The InChIKey is DKLZGQKTUWILGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-8-11(17)16-12(14-13-8)18-7-10(15-16)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one has a molecular weight of 258.31 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is sourced from PubChem (CID 1206891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).