1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol

C22H18N4O2S — CID 6414725

About 1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol

1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol (PubChem CID 6414725) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol
• PubChem CID: 6414725
• Molecular Formula: C22H18N4O2S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.12
• IUPAC Name: 1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol
• SMILES: CCSc1nnc2c(n1)OC(c1c(O)ccc3ccccc13)Nc1ccccc1-2
• InChI: InChI=1S/C22H18N4O2S/c1-2-29-22-24-21-19(25-26-22)15-9-5-6-10-16(15)23-20(28-21)18-14-8-4-3-7-13(14)11-12-17(18)27/h3-12,20,23,27H,2H2,1H3
• InChIKey: UYMPJJAHTXDARR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol (CID 6414725) is 1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol.

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

The canonical SMILES for 1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol is CCSc1nnc2c(n1)OC(c1c(O)ccc3ccccc13)Nc1ccccc1-2.

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

The InChIKey is UYMPJJAHTXDARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-2-29-22-24-21-19(25-26-22)15-9-5-6-10-16(15)23-20(28-21)18-14-8-4-3-7-13(14)11-12-17(18)27/h3-12,20,23,27H,2H2,1H3.

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

1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol has a molecular weight of 402.48 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol is sourced from PubChem (CID 6414725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).