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

C18H22N4O2S — CID 5308337

IUPAC1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
SMILESCCCCCSc1nnc2c(n1)OC(C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H22N4O2S/c1-4-5-8-11-25-18-19-17-16(20-21-18)14-9-6-7-10-15(14)22(12(2)23)13(3)24-17/h6-7,9-10,13H,4-5,8,11H2,1-3H3
InChIKeyDQABQZGWIZYUQT-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.91
Rot. Bonds5

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

1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone (PubChem CID 5308337) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
PubChem CID5308337
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
SMILESCCCCCSc1nnc2c(n1)OC(C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H22N4O2S/c1-4-5-8-11-25-18-19-17-16(20-21-18)14-9-6-7-10-15(14)22(12(2)23)13(3)24-17/h6-7,9-10,13H,4-5,8,11H2,1-3H3
InChIKeyDQABQZGWIZYUQT-UHFFFAOYSA-N
XLogP3.91
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone?
The IUPAC name of 1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone (CID 5308337) is 1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone?
The canonical SMILES for 1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone is CCCCCSc1nnc2c(n1)OC(C)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone?
The InChIKey is DQABQZGWIZYUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-5-8-11-25-18-19-17-16(20-21-18)14-9-6-7-10-15(14)22(12(2)23)13(3)24-17/h6-7,9-10,13H,4-5,8,11H2,1-3H3.
What are the key properties of 1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone?
1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone has a molecular weight of 358.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone is sourced from PubChem (CID 5308337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).