1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C21H18Cl2N4O2S — CID 6412237

IUPAC1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCSc1nnc2c(n1)OC(c1c(Cl)cccc1Cl)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C21H18Cl2N4O2S/c1-3-16(28)27-15-11-6-5-8-12(15)18-19(24-21(26-25-18)30-4-2)29-20(27)17-13(22)9-7-10-14(17)23/h5-11,20H,3-4H2,1-2H3
InChIKeyDVTKRIZXWUNUQV-UHFFFAOYSA-N
MW461.37 g/mol
LogP5.79
Rot. Bonds4

About 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6412237) has the molecular formula C21H18Cl2N4O2S and a molecular weight of 461.37 g/mol. Its IUPAC name is 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6412237
Molecular FormulaC21H18Cl2N4O2S
Molecular Weight461.37 g/mol
Exact Mass460.05
IUPAC Name1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCSc1nnc2c(n1)OC(c1c(Cl)cccc1Cl)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C21H18Cl2N4O2S/c1-3-16(28)27-15-11-6-5-8-12(15)18-19(24-21(26-25-18)30-4-2)29-20(27)17-13(22)9-7-10-14(17)23/h5-11,20H,3-4H2,1-2H3
InChIKeyDVTKRIZXWUNUQV-UHFFFAOYSA-N
XLogP5.79
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one with MolForge

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Related Compounds

1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322584
1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402222
1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one
CID 6414402
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
1-[(6S)-3-ethylsulfanyl-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868467
[2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402312
1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868334
1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402224
1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045634
1-[6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6416006
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
[2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6406765

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6412237) is 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCSc1nnc2c(n1)OC(c1c(Cl)cccc1Cl)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is DVTKRIZXWUNUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2S/c1-3-16(28)27-15-11-6-5-8-12(15)18-19(24-21(26-25-18)30-4-2)29-20(27)17-13(22)9-7-10-14(17)23/h5-11,20H,3-4H2,1-2H3.
What are the key properties of 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 461.37 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6412237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).