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

C22H22N4O3S — CID 15991299

IUPAC1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCOc1ccccc1C1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O
InChIInChI=1S/C22H22N4O3S/c1-4-13-28-18-12-8-6-10-16(18)21-26(14(2)27)17-11-7-5-9-15(17)19-20(29-21)23-22(30-3)25-24-19/h5-12,21H,4,13H2,1-3H3
InChIKeyLZAXAOWSROGEFC-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.49
Rot. Bonds5

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

1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 15991299) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID15991299
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCOc1ccccc1C1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O
InChIInChI=1S/C22H22N4O3S/c1-4-13-28-18-12-8-6-10-16(18)21-26(14(2)27)17-11-7-5-9-15(17)19-20(29-21)23-22(30-3)25-24-19/h5-12,21H,4,13H2,1-3H3
InChIKeyLZAXAOWSROGEFC-UHFFFAOYSA-N
XLogP4.49
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 15991299) is 1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCOc1ccccc1C1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O.
What is the InChIKey of 1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is LZAXAOWSROGEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-4-13-28-18-12-8-6-10-16(18)21-26(14(2)27)17-11-7-5-9-15(17)19-20(29-21)23-22(30-3)25-24-19/h5-12,21H,4,13H2,1-3H3.
What are the key properties of 1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 422.51 g/mol, XLogP of 4.49, 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-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 15991299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).