3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C17H16N5OS+ — CID 6411848

IUPAC3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1cccc[nH+]1)Nc1ccccc1-2
InChIInChI=1S/C17H15N5OS/c1-2-24-17-20-16-14(21-22-17)11-7-3-4-8-12(11)19-15(23-16)13-9-5-6-10-18-13/h3-10,15,19H,2H2,1H3/p+1
InChIKeySMZRIFRERHHNAN-UHFFFAOYSA-O
MW338.42 g/mol
LogP2.97
Rot. Bonds3

About 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6411848) has the molecular formula C17H16N5OS+ and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6411848
Molecular FormulaC17H16N5OS+
Molecular Weight338.42 g/mol
Exact Mass338.11
IUPAC Name3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1cccc[nH+]1)Nc1ccccc1-2
InChIInChI=1S/C17H15N5OS/c1-2-24-17-20-16-14(21-22-17)11-7-3-4-8-12(11)19-15(23-16)13-9-5-6-10-18-13/h3-10,15,19H,2H2,1H3/p+1
InChIKeySMZRIFRERHHNAN-UHFFFAOYSA-O
XLogP2.97
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403857
(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407694
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403854
(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6923842
1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol
CID 6414725
3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415533
(6S)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408197
(6S)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406058
(6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406059
(6R)-6-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7514666

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6411848) is 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)OC(c1cccc[nH+]1)Nc1ccccc1-2.
What is the InChIKey of 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is SMZRIFRERHHNAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15N5OS/c1-2-24-17-20-16-14(21-22-17)11-7-3-4-8-12(11)19-15(23-16)13-9-5-6-10-18-13/h3-10,15,19H,2H2,1H3/p+1.
What are the key properties of 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 338.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6411848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).