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

C21H18N4O2S — CID 6802463

IUPAC1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(C=Cc1ccccc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H18N4O2S/c1-14(26)25-17-11-7-6-10-16(17)19-20(22-21(28-2)24-23-19)27-18(25)13-12-15-8-4-3-5-9-15/h3-13,18H,1-2H3
InChIKeyBQRPRKKAXVNTBP-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.05
Rot. Bonds3

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

1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6802463) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6802463
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(C=Cc1ccccc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H18N4O2S/c1-14(26)25-17-11-7-6-10-16(17)19-20(22-21(28-2)24-23-19)27-18(25)13-12-15-8-4-3-5-9-15/h3-13,18H,1-2H3
InChIKeyBQRPRKKAXVNTBP-UHFFFAOYSA-N
XLogP4.05
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6802463) is 1-[3-methylsulfanyl-6-(2-phenylethenyl)-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-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)OC(C=Cc1ccccc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is BQRPRKKAXVNTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-14(26)25-17-11-7-6-10-16(17)19-20(22-21(28-2)24-23-19)27-18(25)13-12-15-8-4-3-5-9-15/h3-13,18H,1-2H3.
What are the key properties of 1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 390.47 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6802463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).