6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one

C9H12N4O — CID 71597527

IUPAC6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one
SMILESCc1ccc(C2NNC(=O)NN2)cc1
InChIInChI=1S/C9H12N4O/c1-6-2-4-7(5-3-6)8-10-12-9(14)13-11-8/h2-5,8,10-11H,1H3,(H2,12,13,14)
InChIKeyLHDANSIJTUYCJN-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.32
Rot. Bonds1

About 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one

6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one (PubChem CID 71597527) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one
PubChem CID71597527
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one
SMILESCc1ccc(C2NNC(=O)NN2)cc1
InChIInChI=1S/C9H12N4O/c1-6-2-4-7(5-3-6)8-10-12-9(14)13-11-8/h2-5,8,10-11H,1H3,(H2,12,13,14)
InChIKeyLHDANSIJTUYCJN-UHFFFAOYSA-N
XLogP0.32
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-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 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one (CID 71597527) is 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one is Cc1ccc(C2NNC(=O)NN2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one?
The InChIKey is LHDANSIJTUYCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-6-2-4-7(5-3-6)8-10-12-9(14)13-11-8/h2-5,8,10-11H,1H3,(H2,12,13,14).
What are the key properties of 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one?
6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one has a molecular weight of 192.22 g/mol, XLogP of 0.32, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 71597527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).