3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H20N4OS — CID 6410276

About 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6410276) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6410276
• Molecular Formula: C25H20N4OS
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.14
• IUPAC Name: 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: C(=C/C1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1)\c1ccccc1
• InChI: InChI=1S/C25H20N4OS/c1-3-9-18(10-4-1)15-16-22-26-21-14-8-7-13-20(21)23-24(30-22)27-25(29-28-23)31-17-19-11-5-2-6-12-19/h1-16,22,26H,17H2/b16-15+
• InChIKey: CYRXBRYTTFIKMS-FOCLMDBBSA-N
• XLogP: 5.67
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6410276) is 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C(=C/C1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1)\c1ccccc1.

What is the InChIKey of 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is CYRXBRYTTFIKMS-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-3-9-18(10-4-1)15-16-22-26-21-14-8-7-13-20(21)23-24(30-22)27-25(29-28-23)31-17-19-11-5-2-6-12-19/h1-16,22,26H,17H2/b16-15+.

What are the key properties of 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 424.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6410276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).