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

C15H14N10O2 — CID 57391506

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

8-cyclopropyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57391506) has the molecular formula C15H14N10O2 and a molecular weight of 366.35 g/mol. Its IUPAC name is 8-cyclopropyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

• Compound Name: 8-cyclopropyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• PubChem CID: 57391506
• Molecular Formula: C15H14N10O2
• Molecular Weight: 366.35 g/mol
• Exact Mass: 366.13
• IUPAC Name: 8-cyclopropyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• SMILES: C[C@H](Cn1cnnn1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
• InChI: InChI=1S/C15H14N10O2/c1-8(6-23-7-16-19-22-23)24-14(26)10-4-13-11(5-12(10)17-20-24)15(27)25(21-18-13)9-2-3-9/h4-5,7-9H,2-3,6H2,1H3/t8-/m1/s1
• InChIKey: MLHQDQWVNCUWHT-MRVPVSSYSA-N
• XLogP: -0.52
• TPSA: 139.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.35
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-cyclopropyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57391506) is 8-cyclopropyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

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

The canonical SMILES for 8-cyclopropyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1cnnn1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O.

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

The InChIKey is MLHQDQWVNCUWHT-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H14N10O2/c1-8(6-23-7-16-19-22-23)24-14(26)10-4-13-11(5-12(10)17-20-24)15(27)25(21-18-13)9-2-3-9/h4-5,7-9H,2-3,6H2,1H3/t8-/m1/s1.

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

8-cyclopropyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 366.35 g/mol, XLogP of -0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57391506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).