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

C13H16N6O — CID 602299

IUPAC1,7-dimethyl-3-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
SMILESCc1ccc(C2NN(C)c3nnc(C)c(=O)n3N2)cc1
InChIInChI=1S/C13H16N6O/c1-8-4-6-10(7-5-8)11-16-18(3)13-15-14-9(2)12(20)19(13)17-11/h4-7,11,16-17H,1-3H3
InChIKeyMMZSKHRXFLMZJK-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.45
Rot. Bonds1

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

1,7-dimethyl-3-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one (PubChem CID 602299) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 1,7-dimethyl-3-(4-methylphenyl)-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-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
PubChem CID602299
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name1,7-dimethyl-3-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
SMILESCc1ccc(C2NN(C)c3nnc(C)c(=O)n3N2)cc1
InChIInChI=1S/C13H16N6O/c1-8-4-6-10(7-5-8)11-16-18(3)13-15-14-9(2)12(20)19(13)17-11/h4-7,11,16-17H,1-3H3
InChIKeyMMZSKHRXFLMZJK-UHFFFAOYSA-N
XLogP0.45
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,7-dimethyl-3-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-(4-methylphenyl)-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-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one (CID 602299) is 1,7-dimethyl-3-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one is Cc1ccc(C2NN(C)c3nnc(C)c(=O)n3N2)cc1.
What is the InChIKey of 1,7-dimethyl-3-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
The InChIKey is MMZSKHRXFLMZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c1-8-4-6-10(7-5-8)11-16-18(3)13-15-14-9(2)12(20)19(13)17-11/h4-7,11,16-17H,1-3H3.
What are the key properties of 1,7-dimethyl-3-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one?
1,7-dimethyl-3-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one has a molecular weight of 272.31 g/mol, XLogP of 0.45, 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-(4-methylphenyl)-3,4-dihydro-2H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one is sourced from PubChem (CID 602299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).