3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate

C17H12N5O4S- — CID 7441863

About 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate

3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate (PubChem CID 7441863) has the molecular formula C17H12N5O4S- and a molecular weight of 382.38 g/mol. Its IUPAC name is 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate.

Molecular Properties

• Compound Name: 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate
• PubChem CID: 7441863
• Molecular Formula: C17H12N5O4S-
• Molecular Weight: 382.38 g/mol
• Exact Mass: 382.06
• IUPAC Name: 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate
• SMILES: CSc1nnc2c(n1)O[C@H](c1cc([O-])ccc1[N+](=O)[O-])Nc1ccccc1-2
• InChI: InChI=1S/C17H13N5O4S/c1-27-17-19-16-14(20-21-17)10-4-2-3-5-12(10)18-15(26-16)11-8-9(23)6-7-13(11)22(24)25/h2-8,15,18,23H,1H3/p-1/t15-/m1/s1
• InChIKey: FSQWMFRSGFTAMY-OAHLLOKOSA-M
• XLogP: 2.75
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.38
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate?

The IUPAC name of 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate (CID 7441863) is 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate.

What is the SMILES notation for 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate?

The canonical SMILES for 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate is CSc1nnc2c(n1)O[C@H](c1cc([O-])ccc1[N+](=O)[O-])Nc1ccccc1-2.

What is the InChIKey of 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate?

The InChIKey is FSQWMFRSGFTAMY-OAHLLOKOSA-M. The full InChI is InChI=1S/C17H13N5O4S/c1-27-17-19-16-14(20-21-17)10-4-2-3-5-12(10)18-15(26-16)11-8-9(23)6-7-13(11)22(24)25/h2-8,15,18,23H,1H3/p-1/t15-/m1/s1.

What are the key properties of 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate?

3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate has a molecular weight of 382.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenolate is sourced from PubChem (CID 7441863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).