1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C15H16N4O2S — CID 7014185

IUPAC1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O
InChIInChI=1S/C15H16N4O2S/c1-4-12-19(9(2)20)11-8-6-5-7-10(11)13-14(21-12)16-15(22-3)18-17-13/h5-8,12H,4H2,1-3H3/t12-/m1/s1
InChIKeyKTMHUCNIMRYGCF-GFCCVEGCSA-N
MW316.39 g/mol
LogP2.74
Rot. Bonds2

About 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 7014185) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID7014185
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O
InChIInChI=1S/C15H16N4O2S/c1-4-12-19(9(2)20)11-8-6-5-7-10(11)13-14(21-12)16-15(22-3)18-17-13/h5-8,12H,4H2,1-3H3/t12-/m1/s1
InChIKeyKTMHUCNIMRYGCF-GFCCVEGCSA-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

Analyze 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone
CID 6403566
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-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
1-[(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403789
1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401931
1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494504
1-[(6R)-6-(2-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407960
1-[(6S)-6-(3-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407991
1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6802463
1-[(6S)-3-ethylsulfanyl-6-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401228
1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494486
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 7014185) is 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CC[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O.
What is the InChIKey of 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is KTMHUCNIMRYGCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-4-12-19(9(2)20)11-8-6-5-7-10(11)13-14(21-12)16-15(22-3)18-17-13/h5-8,12H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-6-ethyl-3-methylsulfanyl-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-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 7014185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).