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

C26H22N4O3S — CID 5494486

IUPAC1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1ccc(OCc3ccccc3)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H22N4O3S/c1-17(31)30-22-11-7-6-10-21(22)23-24(27-26(34-2)29-28-23)33-25(30)19-12-14-20(15-13-19)32-16-18-8-4-3-5-9-18/h3-15,25H,16H2,1-2H3
InChIKeyDMIXIFPJKZDQLX-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.28
Rot. Bonds5

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

1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 5494486) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID5494486
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1ccc(OCc3ccccc3)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H22N4O3S/c1-17(31)30-22-11-7-6-10-21(22)23-24(27-26(34-2)29-28-23)33-25(30)19-12-14-20(15-13-19)32-16-18-8-4-3-5-9-18/h3-15,25H,16H2,1-2H3
InChIKeyDMIXIFPJKZDQLX-UHFFFAOYSA-N
XLogP5.28
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 158899670
1-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6405863
1-[(6R)-3-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
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-[(6S)-6-(4-ethylphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868539
1-[(6S)-6-(3-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407991
1-[(6S)-6-(4-ethylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402192
1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7014185
[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402072
1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868698

Frequently Asked Questions

What is the IUPAC name of 1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 5494486) is 1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)OC(c1ccc(OCc3ccccc3)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is DMIXIFPJKZDQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-17(31)30-22-11-7-6-10-21(22)23-24(27-26(34-2)29-28-23)33-25(30)19-12-14-20(15-13-19)32-16-18-8-4-3-5-9-18/h3-15,25H,16H2,1-2H3.
What are the key properties of 1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 470.55 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 5494486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).