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

C18H18N12O2 — CID 57391492

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

3,8-bis[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57391492) has the molecular formula C18H18N12O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 3,8-bis[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

• Compound Name: 3,8-bis[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• PubChem CID: 57391492
• Molecular Formula: C18H18N12O2
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.17
• IUPAC Name: 3,8-bis[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• SMILES: C[C@H](Cn1nccn1)n1nnc2cc3c(=O)n([C@H](C)Cn4nccn4)nnc3cc2c1=O
• InChI: InChI=1S/C18H18N12O2/c1-11(9-27-19-3-4-20-27)29-17(31)13-7-16-14(8-15(13)23-25-29)18(32)30(26-24-16)12(2)10-28-21-5-6-22-28/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: VUAIWGPLGGLBMM-VXGBXAGGSA-N
• XLogP: -0.40
• TPSA: 156.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,8-bis[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57391492) is 3,8-bis[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

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

The canonical SMILES for 3,8-bis[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1nccn1)n1nnc2cc3c(=O)n([C@H](C)Cn4nccn4)nnc3cc2c1=O.

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

The InChIKey is VUAIWGPLGGLBMM-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H18N12O2/c1-11(9-27-19-3-4-20-27)29-17(31)13-7-16-14(8-15(13)23-25-29)18(32)30(26-24-16)12(2)10-28-21-5-6-22-28/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m1/s1.

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

3,8-bis[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 434.42 g/mol, XLogP of -0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-bis[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57391492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).