4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol

C23H17N5O4S — CID 6595638

IUPAC4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1O
InChIInChI=1S/C23H17N5O4S/c29-19-11-10-15(12-18(19)28(30)31)21-24-17-9-5-4-8-16(17)20-22(32-21)25-23(27-26-20)33-13-14-6-2-1-3-7-14/h1-12,21,24,29H,13H2/t21-/m0/s1
InChIKeyLQJHYOKXLDIOOS-NRFANRHFSA-N
MW459.49 g/mol
LogP4.95
Rot. Bonds5

About 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol

4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol (PubChem CID 6595638) has the molecular formula C23H17N5O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol
PubChem CID6595638
Molecular FormulaC23H17N5O4S
Molecular Weight459.49 g/mol
Exact Mass459.10
IUPAC Name4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1O
InChIInChI=1S/C23H17N5O4S/c29-19-11-10-15(12-18(19)28(30)31)21-24-17-9-5-4-8-16(17)20-22(32-21)25-23(27-26-20)33-13-14-6-2-1-3-7-14/h1-12,21,24,29H,13H2/t21-/m0/s1
InChIKeyLQJHYOKXLDIOOS-NRFANRHFSA-N
XLogP4.95
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-benzylsulfanyl-6-(4-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408057
4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7802831
4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol
CID 41140936
3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331298
4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-ditert-butylphenol
CID 26366199
4-[(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol
CID 26366461
(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402896
(6R)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406324
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896123
(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366267
6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410278
(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408050

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol?
The IUPAC name of 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol (CID 6595638) is 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol.
What is the SMILES notation for 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol?
The canonical SMILES for 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol is O=[N+]([O-])c1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1O.
What is the InChIKey of 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol?
The InChIKey is LQJHYOKXLDIOOS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H17N5O4S/c29-19-11-10-15(12-18(19)28(30)31)21-24-17-9-5-4-8-16(17)20-22(32-21)25-23(27-26-20)33-13-14-6-2-1-3-7-14/h1-12,21,24,29H,13H2/t21-/m0/s1.
What are the key properties of 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol?
4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol has a molecular weight of 459.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol is sourced from PubChem (CID 6595638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).