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

C23H24N4O3S — CID 46322564

IUPAC1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)OC(c1ccccc1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H24N4O3S/c1-4-5-14-31-23-24-21-20(25-26-23)16-10-6-8-12-18(16)27(15(2)28)22(30-21)17-11-7-9-13-19(17)29-3/h6-13,22H,4-5,14H2,1-3H3
InChIKeyYPZRUCJMCZCBNO-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.88
Rot. Bonds6

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

1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322564) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322564
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)OC(c1ccccc1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H24N4O3S/c1-4-5-14-31-23-24-21-20(25-26-23)16-10-6-8-12-18(16)27(15(2)28)22(30-21)17-11-7-9-13-19(17)29-3/h6-13,22H,4-5,14H2,1-3H3
InChIKeyYPZRUCJMCZCBNO-UHFFFAOYSA-N
XLogP4.88
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868405
1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 26366498
1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6412785
1-[(6S)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868391
[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate
CID 6406328
1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406608
1-[(6R)-6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406402
1-[6-(2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6412279
1-[6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414334
1-[6-(3,4-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414263
1-[6-(2-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6411925
1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 51048387

Frequently Asked Questions

What is the IUPAC name of 1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322564) is 1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)OC(c1ccccc1OC)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is YPZRUCJMCZCBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-4-5-14-31-23-24-21-20(25-26-23)16-10-6-8-12-18(16)27(15(2)28)22(30-21)17-11-7-9-13-19(17)29-3/h6-13,22H,4-5,14H2,1-3H3.
What are the key properties of 1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 436.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).