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

C23H21F3N4O2S — CID 46322586

IUPAC1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2OC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4O2S/c1-3-7-18(31)30-17-9-6-5-8-16(17)19-20(27-22(29-28-19)33-4-2)32-21(30)14-10-12-15(13-11-14)23(24,25)26/h5-6,8-13,21H,3-4,7H2,1-2H3
InChIKeyBQDULPOPRDRQLU-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.89
Rot. Bonds5

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

1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 46322586) has the molecular formula C23H21F3N4O2S and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
PubChem CID46322586
Molecular FormulaC23H21F3N4O2S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Name1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2OC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4O2S/c1-3-7-18(31)30-17-9-6-5-8-16(17)19-20(27-22(29-28-19)33-4-2)32-21(30)14-10-12-15(13-11-14)23(24,25)26/h5-6,8-13,21H,3-4,7H2,1-2H3
InChIKeyBQDULPOPRDRQLU-UHFFFAOYSA-N
XLogP5.89
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The IUPAC name of 1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 46322586) is 1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.
What is the SMILES notation for 1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The canonical SMILES for 1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2OC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The InChIKey is BQDULPOPRDRQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2S/c1-3-7-18(31)30-17-9-6-5-8-16(17)19-20(27-22(29-28-19)33-4-2)32-21(30)14-10-12-15(13-11-14)23(24,25)26/h5-6,8-13,21H,3-4,7H2,1-2H3.
What are the key properties of 1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 474.51 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 46322586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).