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

C17H20N4O2S — CID 6407483

IUPAC1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCSc1nnc2c(n1)O[C@@H](CC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C17H20N4O2S/c1-4-10-24-17-18-16-15(19-20-17)12-8-6-7-9-13(12)21(11(3)22)14(5-2)23-16/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyDBHDXCQPYAWCQQ-AWEZNQCLSA-N
MW344.44 g/mol
LogP3.52
Rot. Bonds4

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

1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6407483) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6407483
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCSc1nnc2c(n1)O[C@@H](CC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C17H20N4O2S/c1-4-10-24-17-18-16-15(19-20-17)12-8-6-7-9-13(12)21(11(3)22)14(5-2)23-16/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyDBHDXCQPYAWCQQ-AWEZNQCLSA-N
XLogP3.52
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-acetyl-6-(1-methyl-1H-pyrrol-2-yl)-3-(pentylthio)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 3239804
6-(4-Methyl-3-cyclohexenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-D][3,1]benzoxazepine
CID 2849332
3-(Ethylthio)-6,6-dimethyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856289
4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 2896205
3-ethylthiospiro[7H-benzo[d]1,2,4-triazino[6,5-f]1,3-oxazepine-6,1'-cyclopenta ne]
CID 3163217
1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 3245869
3-(Methylthio)[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 3246756
1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
CID 5308337
1-{6-[4-(dimethylamino)phenyl]-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}propan-1-one
CID 5309022
1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5310657
3-(Prop-2-enylthio)-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 5310882
1-(3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
CID 5730137

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6407483) is 1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCSc1nnc2c(n1)O[C@@H](CC)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is DBHDXCQPYAWCQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-4-10-24-17-18-16-15(19-20-17)12-8-6-7-9-13(12)21(11(3)22)14(5-2)23-16/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 344.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-ethyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6407483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).