2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

C19H15Br3N4O2S — CID 98160578

IUPAC2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESCCCSc1nnc2c(n1)O[C@@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2
InChIInChI=1S/C19H15Br3N4O2S/c1-2-7-29-19-24-18-15(25-26-19)9-5-3-4-6-12(9)23-17(28-18)13-10(20)8-11(21)16(27)14(13)22/h3-6,8,17,23,27H,2,7H2,1H3/t17-/m0/s1
InChIKeyWARRGBRHGDXAJR-KRWDZBQOSA-N
MW603.13 g/mol
LogP6.54
Rot. Bonds4

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

2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 98160578) has the molecular formula C19H15Br3N4O2S and a molecular weight of 603.13 g/mol. Its IUPAC name is 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

Compound Name2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
PubChem CID98160578
Molecular FormulaC19H15Br3N4O2S
Molecular Weight603.13 g/mol
Exact Mass599.85
IUPAC Name2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESCCCSc1nnc2c(n1)O[C@@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2
InChIInChI=1S/C19H15Br3N4O2S/c1-2-7-29-19-24-18-15(25-26-19)9-5-3-4-6-12(9)23-17(28-18)13-10(20)8-11(21)16(27)14(13)22/h3-6,8,17,23,27H,2,7H2,1H3/t17-/m0/s1
InChIKeyWARRGBRHGDXAJR-KRWDZBQOSA-N
XLogP6.54
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.13
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The IUPAC name of 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (CID 98160578) is 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.
What is the SMILES notation for 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The canonical SMILES for 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is CCCSc1nnc2c(n1)O[C@@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2.
What is the InChIKey of 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The InChIKey is WARRGBRHGDXAJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15Br3N4O2S/c1-2-7-29-19-24-18-15(25-26-19)9-5-3-4-6-12(9)23-17(28-18)13-10(20)8-11(21)16(27)14(13)22/h3-6,8,17,23,27H,2,7H2,1H3/t17-/m0/s1.
What are the key properties of 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 603.13 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 98160578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).