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

C14H13N9O2 — CID 57391508

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

8-methyl-3-[(2R)-1-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57391508) has the molecular formula C14H13N9O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 8-methyl-3-[(2R)-1-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

• Compound Name: 8-methyl-3-[(2R)-1-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• PubChem CID: 57391508
• Molecular Formula: C14H13N9O2
• Molecular Weight: 339.32 g/mol
• Exact Mass: 339.12
• IUPAC Name: 8-methyl-3-[(2R)-1-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• SMILES: C[C@H](Cn1ccnn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O
• InChI: InChI=1S/C14H13N9O2/c1-8(7-22-4-3-15-18-22)23-14(25)10-6-11-9(5-12(10)17-20-23)13(24)21(2)19-16-11/h3-6,8H,7H2,1-2H3/t8-/m1/s1
• InChIKey: GMVXSYRFDBVGJO-MRVPVSSYSA-N
• XLogP: -0.71
• TPSA: 126.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.32
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?

The IUPAC name of 8-methyl-3-[(2R)-1-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57391508) is 8-methyl-3-[(2R)-1-(triazol-1-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-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?

The canonical SMILES for 8-methyl-3-[(2R)-1-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1ccnn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O.

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

The InChIKey is GMVXSYRFDBVGJO-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13N9O2/c1-8(7-22-4-3-15-18-22)23-14(25)10-6-11-9(5-12(10)17-20-23)13(24)21(2)19-16-11/h3-6,8H,7H2,1-2H3/t8-/m1/s1.

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

8-methyl-3-[(2R)-1-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 339.32 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-3-[(2R)-1-(triazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57391508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).