3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C17H22N4OS — CID 6411347

IUPAC3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2
InChIInChI=1S/C17H22N4OS/c1-3-4-5-8-11-23-17-19-16-15(20-21-17)13-9-6-7-10-14(13)18-12(2)22-16/h6-7,9-10,12,18H,3-5,8,11H2,1-2H3
InChIKeyISSXLKGOHYHCEL-UHFFFAOYSA-N
MW330.46 g/mol
LogP4.36
Rot. Bonds6

About 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6411347) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6411347
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2
InChIInChI=1S/C17H22N4OS/c1-3-4-5-8-11-23-17-19-16-15(20-21-17)13-9-6-7-10-14(13)18-12(2)22-16/h6-7,9-10,12,18H,3-5,8,11H2,1-2H3
InChIKeyISSXLKGOHYHCEL-UHFFFAOYSA-N
XLogP4.36
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405814
(6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405815
(6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6567604
4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol
CID 45037682
N,N-diethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405984
N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405990
4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
CID 6405894
4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
CID 98159295
2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 99651723
6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415147
4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol
CID 41221752
(6R)-6-[5-(2-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366148

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6411347) is 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2.
What is the InChIKey of 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ISSXLKGOHYHCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-4-5-8-11-23-17-19-16-15(20-21-17)13-9-6-7-10-14(13)18-12(2)22-16/h6-7,9-10,12,18H,3-5,8,11H2,1-2H3.
What are the key properties of 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 330.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6411347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).