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

C19H15BrN4O2S — CID 22331345

IUPAC3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
SMILESC=CCSc1nnc2c(n1)OC(c1cccc(O)c1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C19H15BrN4O2S/c1-2-8-27-19-22-18-16(23-24-19)14-10-12(20)6-7-15(14)21-17(26-18)11-4-3-5-13(25)9-11/h2-7,9-10,17,21,25H,1,8H2
InChIKeyGUQIGJAGAPWMGS-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.79
Rot. Bonds4

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

3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (PubChem CID 22331345) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.

Molecular Properties

Compound Name3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
PubChem CID22331345
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
SMILESC=CCSc1nnc2c(n1)OC(c1cccc(O)c1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C19H15BrN4O2S/c1-2-8-27-19-22-18-16(23-24-19)14-10-12(20)6-7-15(14)21-17(26-18)11-4-3-5-13(25)9-11/h2-7,9-10,17,21,25H,1,8H2
InChIKeyGUQIGJAGAPWMGS-UHFFFAOYSA-N
XLogP4.79
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[4-[(6R)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6406756
(6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406419
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
2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7744781
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
[(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone
CID 6409369
3-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6923811
(6R)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407934
10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2934614
(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408500
2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7987750

Frequently Asked Questions

What is the IUPAC name of 3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
The IUPAC name of 3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (CID 22331345) is 3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.
What is the SMILES notation for 3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
The canonical SMILES for 3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is C=CCSc1nnc2c(n1)OC(c1cccc(O)c1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
The InChIKey is GUQIGJAGAPWMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-2-8-27-19-22-18-16(23-24-19)14-10-12(20)6-7-15(14)21-17(26-18)11-4-3-5-13(25)9-11/h2-7,9-10,17,21,25H,1,8H2.
What are the key properties of 3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol has a molecular weight of 443.33 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is sourced from PubChem (CID 22331345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).