8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione

C13H12N10O2 — CID 57391507

About 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione

8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57391507) has the molecular formula C13H12N10O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

• Compound Name: 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• PubChem CID: 57391507
• Molecular Formula: C13H12N10O2
• Molecular Weight: 340.31 g/mol
• Exact Mass: 340.11
• IUPAC Name: 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• SMILES: C[C@H](Cn1ncnn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O
• InChI: InChI=1S/C13H12N10O2/c1-7(5-22-15-6-14-18-22)23-13(25)9-4-10-8(3-11(9)17-20-23)12(24)21(2)19-16-10/h3-4,6-7H,5H2,1-2H3/t7-/m1/s1
• InChIKey: YCMLMLLKBDWGDQ-SSDOTTSWSA-N
• XLogP: -1.32
• TPSA: 139.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.31
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?

The IUPAC name of 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57391507) is 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

What is the SMILES notation for 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?

The canonical SMILES for 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1ncnn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O.

What is the InChIKey of 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?

The InChIKey is YCMLMLLKBDWGDQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12N10O2/c1-7(5-22-15-6-14-18-22)23-13(25)9-4-10-8(3-11(9)17-20-23)12(24)21(2)19-16-10/h3-4,6-7H,5H2,1-2H3/t7-/m1/s1.

What are the key properties of 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?

8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 340.31 g/mol, XLogP of -1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57391507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).