1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C15H16N4O2S — CID 6401228

IUPAC1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C15H16N4O2S/c1-4-22-15-16-14-13(17-18-15)11-7-5-6-8-12(11)19(9(2)20)10(3)21-14/h5-8,10H,4H2,1-3H3/t10-/m0/s1
InChIKeyPEQLWCLQBCCQNG-JTQLQIEISA-N
MW316.39 g/mol
LogP2.74
Rot. Bonds2

About 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6401228) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6401228
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C15H16N4O2S/c1-4-22-15-16-14-13(17-18-15)11-7-5-6-8-12(11)19(9(2)20)10(3)21-14/h5-8,10H,4H2,1-3H3/t10-/m0/s1
InChIKeyPEQLWCLQBCCQNG-JTQLQIEISA-N
XLogP2.74
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415429
1-[(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045632
1-[(6S)-6-(4-ethylphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868539
1-[(6R)-3-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045634
1-[(6S)-3-ethylsulfanyl-6-(3-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7046002
1-[(6S)-6-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6936801
1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322603
1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322610
1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414508
1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7014185
1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868455

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6401228) is 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)O[C@@H](C)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is PEQLWCLQBCCQNG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-4-22-15-16-14-13(17-18-15)11-7-5-6-8-12(11)19(9(2)20)10(3)21-14/h5-8,10H,4H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 316.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6401228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).