methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate

C25H19ClN4O3S — CID 2895883

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

methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate (PubChem CID 2895883) has the molecular formula C25H19ClN4O3S and a molecular weight of 490.97 g/mol. Its IUPAC name is methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
• PubChem CID: 2895883
• Molecular Formula: C25H19ClN4O3S
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.09
• IUPAC Name: methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
• SMILES: COC(=O)c1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1
• InChI: InChI=1S/C25H19ClN4O3S/c1-32-24(31)16-12-10-15(11-13-16)22-27-20-9-5-3-7-18(20)21-23(33-22)28-25(30-29-21)34-14-17-6-2-4-8-19(17)26/h2-13,22,27H,14H2,1H3
• InChIKey: SYWXRDZSTJJJOQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate (CID 2895883) is methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate.

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

The canonical SMILES for methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate is COC(=O)c1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1.

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

The InChIKey is SYWXRDZSTJJJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3S/c1-32-24(31)16-12-10-15(11-13-16)22-27-20-9-5-3-7-18(20)21-23(33-22)28-25(30-29-21)34-14-17-6-2-4-8-19(17)26/h2-13,22,27H,14H2,1H3.

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

methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate has a molecular weight of 490.97 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate is sourced from PubChem (CID 2895883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).