2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide

C9H13N3 — CID 136593559

IUPAC2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide
SMILESCN1C=[N+](C)[N-]C2=CCCC=C21
InChIInChI=1S/C9H13N3/c1-11-7-12(2)10-8-5-3-4-6-9(8)11/h5-7H,3-4H2,1-2H3
InChIKeyXXEYJRGEQSMHNX-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.45
Rot. Bonds

About 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide

2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide (PubChem CID 136593559) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide.

Molecular Properties

Compound Name2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide
PubChem CID136593559
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide
SMILESCN1C=[N+](C)[N-]C2=CCCC=C21
InChIInChI=1S/C9H13N3/c1-11-7-12(2)10-8-5-3-4-6-9(8)11/h5-7H,3-4H2,1-2H3
InChIKeyXXEYJRGEQSMHNX-UHFFFAOYSA-N
XLogP1.45
TPSA20.35 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide with MolForge

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

Launch Full Analysis

Related Compounds

2,4-Dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane
CID 91199534
Ethane;1-methyl-5,6-dihydrobenzimidazole
CID 142804358
1-Methyl-5,6-dihydrobenzimidazole
CID 142804359

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide?
The IUPAC name of 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide (CID 136593559) is 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide.
What is the SMILES notation for 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide?
The canonical SMILES for 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide is CN1C=[N+](C)[N-]C2=CCCC=C21.
What is the InChIKey of 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide?
The InChIKey is XXEYJRGEQSMHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-11-7-12(2)10-8-5-3-4-6-9(8)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide?
2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide has a molecular weight of 163.22 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide is sourced from PubChem (CID 136593559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).