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

C16H16N14O2 — CID 56950112

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

3,8-bis[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 56950112) has the molecular formula C16H16N14O2 and a molecular weight of 436.40 g/mol. Its IUPAC name is 3,8-bis[(2R)-1-(tetrazol-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-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• PubChem CID: 56950112
• Molecular Formula: C16H16N14O2
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.16
• IUPAC Name: 3,8-bis[(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@H](C)Cn4ncnn4)nnc3cc2c1=O
• InChI: InChI=1S/C16H16N14O2/c1-9(5-27-19-7-17-23-27)29-15(31)11-3-14-12(4-13(11)21-25-29)16(32)30(26-22-14)10(2)6-28-20-8-18-24-28/h3-4,7-10H,5-6H2,1-2H3/t9-,10-/m1/s1
• InChIKey: BBWUQPZJVCDOKG-NXEZZACHSA-N
• XLogP: -1.61
• TPSA: 182.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.40
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-(tetrazol-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-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 56950112) is 3,8-bis[(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 3,8-bis[(2R)-1-(tetrazol-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-(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@H](C)Cn4ncnn4)nnc3cc2c1=O.

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

The InChIKey is BBWUQPZJVCDOKG-NXEZZACHSA-N. The full InChI is InChI=1S/C16H16N14O2/c1-9(5-27-19-7-17-23-27)29-15(31)11-3-14-12(4-13(11)21-25-29)16(32)30(26-22-14)10(2)6-28-20-8-18-24-28/h3-4,7-10H,5-6H2,1-2H3/t9-,10-/m1/s1.

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

3,8-bis[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 436.40 g/mol, XLogP of -1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-bis[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 56950112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).