2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol

C17H12Br2N4O2S — CID 2848711

IUPAC2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
SMILESCSc1nnc2c(n1)OC(c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2
InChIInChI=1S/C17H12Br2N4O2S/c1-26-17-21-16-13(22-23-17)9-4-2-3-5-12(9)20-15(25-16)8-6-10(18)14(24)11(19)7-8/h2-7,15,20,24H,1H3
InChIKeyULTNWGABTGMDHB-UHFFFAOYSA-N
MW496.18 g/mol
LogP4.99
Rot. Bonds2

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

2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (PubChem CID 2848711) has the molecular formula C17H12Br2N4O2S and a molecular weight of 496.18 g/mol. Its IUPAC name is 2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.

Molecular Properties

Compound Name2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
PubChem CID2848711
Molecular FormulaC17H12Br2N4O2S
Molecular Weight496.18 g/mol
Exact Mass493.90
IUPAC Name2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
SMILESCSc1nnc2c(n1)OC(c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2
InChIInChI=1S/C17H12Br2N4O2S/c1-26-17-21-16-13(22-23-17)9-4-2-3-5-12(9)20-15(25-16)8-6-10(18)14(24)11(19)7-8/h2-7,15,20,24H,1H3
InChIKeyULTNWGABTGMDHB-UHFFFAOYSA-N
XLogP4.99
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.18
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6401810
3-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6923811
(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6549789
(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401859
(6R)-6-(2-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403304
(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403708
6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856252
2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 6418095
2-bromo-6-methoxy-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 2896234
3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol
CID 40736671
[2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate
CID 6416244
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
The IUPAC name of 2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (CID 2848711) is 2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.
What is the SMILES notation for 2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
The canonical SMILES for 2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is CSc1nnc2c(n1)OC(c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2.
What is the InChIKey of 2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
The InChIKey is ULTNWGABTGMDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N4O2S/c1-26-17-21-16-13(22-23-17)9-4-2-3-5-12(9)20-15(25-16)8-6-10(18)14(24)11(19)7-8/h2-7,15,20,24H,1H3.
What are the key properties of 2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol has a molecular weight of 496.18 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is sourced from PubChem (CID 2848711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).