1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one

C12H14N6O — CID 602282

IUPAC1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
SMILESCc1nnc2n(c1=O)NC(c1ccccc1)NN2C
InChIInChI=1S/C12H14N6O/c1-8-11(19)18-12(14-13-8)17(2)15-10(16-18)9-6-4-3-5-7-9/h3-7,10,15-16H,1-2H3
InChIKeyMWSSDCASPWDJBF-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.14
Rot. Bonds1

About 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one

1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one (PubChem CID 602282) has the molecular formula C12H14N6O and a molecular weight of 258.29 g/mol. Its IUPAC name is 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one.

Molecular Properties

Compound Name1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
PubChem CID602282
Molecular FormulaC12H14N6O
Molecular Weight258.29 g/mol
Exact Mass258.12
IUPAC Name1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
SMILESCc1nnc2n(c1=O)NC(c1ccccc1)NN2C
InChIInChI=1S/C12H14N6O/c1-8-11(19)18-12(14-13-8)17(2)15-10(16-18)9-6-4-3-5-7-9/h3-7,10,15-16H,1-2H3
InChIKeyMWSSDCASPWDJBF-UHFFFAOYSA-N
XLogP0.14
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
The IUPAC name of 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one (CID 602282) is 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one.
What is the SMILES notation for 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
The canonical SMILES for 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one is Cc1nnc2n(c1=O)NC(c1ccccc1)NN2C.
What is the InChIKey of 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
The InChIKey is MWSSDCASPWDJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c1-8-11(19)18-12(14-13-8)17(2)15-10(16-18)9-6-4-3-5-7-9/h3-7,10,15-16H,1-2H3.
What are the key properties of 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one has a molecular weight of 258.29 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-phenyl-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one is sourced from PubChem (CID 602282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).