6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C25H19N4O4S+ — CID 136940060

IUPAC6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)c1ccccc1)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18N4O4S/c1-34-25-26-22(30)21-17-9-5-6-10-18(17)28(24(31)15-7-3-2-4-8-15)23(29(21)27-25)16-11-12-19-20(13-16)33-14-32-19/h2-13,23H,14H2,1H3/p+1
InChIKeyJSCDMZRGVHLHHY-UHFFFAOYSA-O
MW471.52 g/mol
LogP3.38
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940060) has the molecular formula C25H19N4O4S+ and a molecular weight of 471.52 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136940060
Molecular FormulaC25H19N4O4S+
Molecular Weight471.52 g/mol
Exact Mass471.11
IUPAC Name6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)c1ccccc1)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18N4O4S/c1-34-25-26-22(30)21-17-9-5-6-10-18(17)28(24(31)15-7-3-2-4-8-15)23(29(21)27-25)16-11-12-19-20(13-16)33-14-32-19/h2-13,23H,14H2,1H3/p+1
InChIKeyJSCDMZRGVHLHHY-UHFFFAOYSA-O
XLogP3.38
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189235
(6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189635
(6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189216
(6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188602
(6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188529
(6R)-7-benzoyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188412
7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940402
(6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189159
(6S)-7-acetyl-6-(4-chlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188327
(6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188044
7-acetyl-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939190
7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939811

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940060) is 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)c1ccccc1)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is JSCDMZRGVHLHHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18N4O4S/c1-34-25-26-22(30)21-17-9-5-6-10-18(17)28(24(31)15-7-3-2-4-8-15)23(29(21)27-25)16-11-12-19-20(13-16)33-14-32-19/h2-13,23H,14H2,1H3/p+1.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 471.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).