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

C16H14N10O2 — CID 87474013

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

8-but-3-ynyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 87474013) has the molecular formula C16H14N10O2 and a molecular weight of 378.36 g/mol. Its IUPAC name is 8-but-3-ynyl-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-but-3-ynyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• PubChem CID: 87474013
• Molecular Formula: C16H14N10O2
• Molecular Weight: 378.36 g/mol
• Exact Mass: 378.13
• IUPAC Name: 8-but-3-ynyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
• SMILES: C#CCCn1nnc2cc3c(=O)n([C@H](C)Cn4cnnn4)nnc3cc2c1=O
• InChI: InChI=1S/C16H14N10O2/c1-3-4-5-25-15(27)11-6-14-12(7-13(11)18-21-25)16(28)26(22-19-14)10(2)8-24-9-17-20-23-24/h1,6-7,9-10H,4-5,8H2,2H3/t10-/m1/s1
• InChIKey: JSIJRBUGTJUBQY-SNVBAGLBSA-N
• XLogP: -0.83
• TPSA: 139.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.36
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-but-3-ynyl-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-but-3-ynyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 87474013) is 8-but-3-ynyl-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-but-3-ynyl-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-but-3-ynyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is C#CCCn1nnc2cc3c(=O)n([C@H](C)Cn4cnnn4)nnc3cc2c1=O.

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

The InChIKey is JSIJRBUGTJUBQY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14N10O2/c1-3-4-5-25-15(27)11-6-14-12(7-13(11)18-21-25)16(28)26(22-19-14)10(2)8-24-9-17-20-23-24/h1,6-7,9-10H,4-5,8H2,2H3/t10-/m1/s1.

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

8-but-3-ynyl-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 378.36 g/mol, XLogP of -0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-but-3-ynyl-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 87474013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).