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

C17H17N13O2 — CID 57391491

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

3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57391491) has the molecular formula C17H17N13O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

• Compound Name: 3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• PubChem CID: 57391491
• Molecular Formula: C17H17N13O2
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.16
• IUPAC Name: 3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(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)Cn4ncnn4)nnc3cc2c1=O
• InChI: InChI=1S/C17H17N13O2/c1-10(7-27-19-3-4-20-27)29-16(31)12-5-15-13(6-14(12)22-25-29)17(32)30(26-23-15)11(2)8-28-21-9-18-24-28/h3-6,9-11H,7-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: ZQMBGPVSLAWLOL-GHMZBOCLSA-N
• XLogP: -1.00
• TPSA: 169.87 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	-1.00
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 3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?

The IUPAC name of 3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57391491) is 3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(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-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?

The canonical SMILES for 3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(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)Cn4ncnn4)nnc3cc2c1=O.

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

The InChIKey is ZQMBGPVSLAWLOL-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H17N13O2/c1-10(7-27-19-3-4-20-27)29-16(31)12-5-15-13(6-14(12)22-25-29)17(32)30(26-23-15)11(2)8-28-21-9-18-24-28/h3-6,9-11H,7-8H2,1-2H3/t10-,11-/m1/s1.

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

3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 435.41 g/mol, XLogP of -1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57391491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).