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

C18H19N13O2 — CID 59543877

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

8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 59543877) has the molecular formula C18H19N13O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

• Compound Name: 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• PubChem CID: 59543877
• Molecular Formula: C18H19N13O2
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.18
• IUPAC Name: 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• SMILES: CC[C@H](Cn1nccn1)n1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O
• InChI: InChI=1S/C18H19N13O2/c1-3-12(9-28-20-4-5-21-28)31-18(33)14-7-15-13(6-16(14)24-27-31)17(32)30(26-23-15)11(2)8-29-22-10-19-25-29/h4-7,10-12H,3,8-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: VVYNXMODHFRNJF-VXGBXAGGSA-N
• XLogP: -0.61
• TPSA: 169.87 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 59543877) is 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

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

The canonical SMILES for 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is CC[C@H](Cn1nccn1)n1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O.

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

The InChIKey is VVYNXMODHFRNJF-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H19N13O2/c1-3-12(9-28-20-4-5-21-28)31-18(33)14-7-15-13(6-16(14)24-27-31)17(32)30(26-23-15)11(2)8-29-22-10-19-25-29/h4-7,10-12H,3,8-9H2,1-2H3/t11-,12-/m1/s1.

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

8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 449.44 g/mol, XLogP of -0.61, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 59543877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).