5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol

C18H15BrN4O3S — CID 2895430

IUPAC5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol
SMILESCOc1ccc(C2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1O
InChIInChI=1S/C18H15BrN4O3S/c1-25-14-6-3-9(7-13(14)24)16-20-12-5-4-10(19)8-11(12)15-17(26-16)21-18(27-2)23-22-15/h3-8,16,20,24H,1-2H3
InChIKeyXQCRPNDTKVSZMJ-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.24
Rot. Bonds3

About 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol

5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol (PubChem CID 2895430) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol.

Molecular Properties

Compound Name5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol
PubChem CID2895430
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC Name5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol
SMILESCOc1ccc(C2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1O
InChIInChI=1S/C18H15BrN4O3S/c1-25-14-6-3-9(7-13(14)24)16-20-12-5-4-10(19)8-11(12)15-17(26-16)21-18(27-2)23-22-15/h3-8,16,20,24H,1-2H3
InChIKeyXQCRPNDTKVSZMJ-UHFFFAOYSA-N
XLogP4.24
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol with MolForge

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Related Compounds

1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5308871
6-(4-Methoxy-3-methylphenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414523
1-[6-(3,4-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one
CID 5309192
2,6-Dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 2907286
1-[(6S)-6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402080
1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402164
1-[(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402166
1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402172
[4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate
CID 6406687
3-(Benzylsulfanyl)-6-(3-ethoxy-4-methoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-D][3,1]benzoxazepine
CID 6410309
3-(Benzylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-D][3,1]benzoxazepine
CID 6415414
4-[3-(Ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-D][3,1]benzoxazepin-6-YL]-2,6-dimethoxyphenol
CID 2858102

Frequently Asked Questions

What is the IUPAC name of 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol?
The IUPAC name of 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol (CID 2895430) is 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol.
What is the SMILES notation for 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol?
The canonical SMILES for 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol is COc1ccc(C2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1O.
What is the InChIKey of 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol?
The InChIKey is XQCRPNDTKVSZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c1-25-14-6-3-9(7-13(14)24)16-20-12-5-4-10(19)8-11(12)15-17(26-16)21-18(27-2)23-22-15/h3-8,16,20,24H,1-2H3.
What are the key properties of 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol?
5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol has a molecular weight of 447.31 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol is sourced from PubChem (CID 2895430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).