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

C16H13N9O2 — CID 57393258

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

3-prop-2-ynyl-8-[(2R)-1-(tetrazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57393258) has the molecular formula C16H13N9O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

• Compound Name: 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
• PubChem CID: 57393258
• Molecular Formula: C16H13N9O2
• Molecular Weight: 363.34 g/mol
• Exact Mass: 363.12
• IUPAC Name: 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
• SMILES: C#CCn1nnc2cc3c(=O)n([C@H](C)Cn4cnnn4)cnc3cc2c1=O
• InChI: InChI=1S/C16H13N9O2/c1-3-4-25-16(27)12-5-13-11(6-14(12)19-21-25)15(26)24(8-17-13)10(2)7-23-9-18-20-22-23/h1,5-6,8-10H,4,7H2,2H3/t10-/m1/s1
• InChIKey: SNRGGJILUNNSOC-SNVBAGLBSA-N
• XLogP: -0.62
• TPSA: 126.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.34
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57393258) is 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

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

The canonical SMILES for 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is C#CCn1nnc2cc3c(=O)n([C@H](C)Cn4cnnn4)cnc3cc2c1=O.

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

The InChIKey is SNRGGJILUNNSOC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13N9O2/c1-3-4-25-16(27)12-5-13-11(6-14(12)19-21-25)15(26)24(8-17-13)10(2)7-23-9-18-20-22-23/h1,5-6,8-10H,4,7H2,2H3/t10-/m1/s1.

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

3-prop-2-ynyl-8-[(2R)-1-(tetrazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 363.34 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57393258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).