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

C24H26N4O2S — CID 46322584

IUPAC1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCSc1nnc2c(n1)OC(c1ccc(C(C)C)cc1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C24H26N4O2S/c1-5-20(29)28-19-10-8-7-9-18(19)21-22(25-24(27-26-21)31-6-2)30-23(28)17-13-11-16(12-14-17)15(3)4/h7-15,23H,5-6H2,1-4H3
InChIKeyBLRKHIDAJGOVBV-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.61
Rot. Bonds5

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

1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 46322584) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID46322584
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCSc1nnc2c(n1)OC(c1ccc(C(C)C)cc1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C24H26N4O2S/c1-5-20(29)28-19-10-8-7-9-18(19)21-22(25-24(27-26-21)31-6-2)30-23(28)17-13-11-16(12-14-17)15(3)4/h7-15,23H,5-6H2,1-4H3
InChIKeyBLRKHIDAJGOVBV-UHFFFAOYSA-N
XLogP5.61
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.61
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-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 46322584) is 1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCSc1nnc2c(n1)OC(c1ccc(C(C)C)cc1)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of 1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is BLRKHIDAJGOVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-5-20(29)28-19-10-8-7-9-18(19)21-22(25-24(27-26-21)31-6-2)30-23(28)17-13-11-16(12-14-17)15(3)4/h7-15,23H,5-6H2,1-4H3.
What are the key properties of 1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 434.57 g/mol, XLogP of 5.61, 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-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 46322584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).