7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C16H19N4O2S+ — CID 136940749

IUPAC7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2CC
InChIInChI=1S/C16H18N4O2S/c1-4-13-19(10(3)21)12-9-7-6-8-11(12)14-15(22)17-16(23-5-2)18-20(13)14/h6-9,13H,4-5H2,1-3H3/p+1
InChIKeyHIGMQHKPLFEOHZ-UHFFFAOYSA-O
MW331.42 g/mol
LogP2.11
Rot. Bonds3

About 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940749) has the molecular formula C16H19N4O2S+ and a molecular weight of 331.42 g/mol. Its IUPAC name is 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136940749
Molecular FormulaC16H19N4O2S+
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2CC
InChIInChI=1S/C16H18N4O2S/c1-4-13-19(10(3)21)12-9-7-6-8-11(12)14-15(22)17-16(23-5-2)18-20(13)14/h6-9,13H,4-5H2,1-3H3/p+1
InChIKeyHIGMQHKPLFEOHZ-UHFFFAOYSA-O
XLogP2.11
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(6S)-7-acetyl-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187929
7-acetyl-6-(4-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940392
7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940598
(6R)-7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188383
(6S)-7-acetyl-6-(4-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188884
[4-[(6R)-7-acetyl-3-ethylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] acetate
CID 137188827
7-acetyl-6-(1-acetylpyrrol-2-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136938850
7-acetyl-6-(3-chlorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940394
3-ethylsulfanyl-6-methyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940055
(6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189159
(6R)-7-acetyl-6-methyl-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188949
(6R)-7-acetyl-3-ethylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189478

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940749) is 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2CC.
What is the InChIKey of 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is HIGMQHKPLFEOHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N4O2S/c1-4-13-19(10(3)21)12-9-7-6-8-11(12)14-15(22)17-16(23-5-2)18-20(13)14/h6-9,13H,4-5H2,1-3H3/p+1.
What are the key properties of 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 331.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).