1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one

C12H13N3OS — CID 66965420

IUPAC1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one
SMILESO=C1NN=C(c2ccccc2)C2CCSCN12
InChIInChI=1S/C12H13N3OS/c16-12-14-13-11(9-4-2-1-3-5-9)10-6-7-17-8-15(10)12/h1-5,10H,6-8H2,(H,14,16)
InChIKeyWVNFMTVQWBHEBT-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.88
Rot. Bonds1

About 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one

1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one (PubChem CID 66965420) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one
PubChem CID66965420
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one
SMILESO=C1NN=C(c2ccccc2)C2CCSCN12
InChIInChI=1S/C12H13N3OS/c16-12-14-13-11(9-4-2-1-3-5-9)10-6-7-17-8-15(10)12/h1-5,10H,6-8H2,(H,14,16)
InChIKeyWVNFMTVQWBHEBT-UHFFFAOYSA-N
XLogP1.88
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one?
The IUPAC name of 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one (CID 66965420) is 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one.
What is the SMILES notation for 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one?
The canonical SMILES for 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one is O=C1NN=C(c2ccccc2)C2CCSCN12.
What is the InChIKey of 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one?
The InChIKey is WVNFMTVQWBHEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c16-12-14-13-11(9-4-2-1-3-5-9)10-6-7-17-8-15(10)12/h1-5,10H,6-8H2,(H,14,16).
What are the key properties of 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one?
1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one has a molecular weight of 247.32 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one is sourced from PubChem (CID 66965420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).