7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C20H15BrN4O4S — CID 117055931

IUPAC7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H15BrN4O4S/c1-10(26)24-14-6-4-3-5-11(14)17-18(27)22-20(30-2)23-25(17)19(24)12-7-15-16(8-13(12)21)29-9-28-15/h3-8,19H,9H2,1-2H3
InChIKeyWEDQDQUHIRCKCV-UHFFFAOYSA-N
MW487.34 g/mol
LogP2.63
Rot. Bonds2

About 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117055931) has the molecular formula C20H15BrN4O4S and a molecular weight of 487.34 g/mol. Its IUPAC name is 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117055931
Molecular FormulaC20H15BrN4O4S
Molecular Weight487.34 g/mol
Exact Mass486.00
IUPAC Name7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H15BrN4O4S/c1-10(26)24-14-6-4-3-5-11(14)17-18(27)22-20(30-2)23-25(17)19(24)12-7-15-16(8-13(12)21)29-9-28-15/h3-8,19H,9H2,1-2H3
InChIKeyWEDQDQUHIRCKCV-UHFFFAOYSA-N
XLogP2.63
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057675
(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-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188617
7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057536
7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058409
7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056481
(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
7-acetyl-10-chloro-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058017
7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057386
7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058013
6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056998
7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057824

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117055931) is 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CSc1nc([O-])c2[n+](n1)C(c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is WEDQDQUHIRCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O4S/c1-10(26)24-14-6-4-3-5-11(14)17-18(27)22-20(30-2)23-25(17)19(24)12-7-15-16(8-13(12)21)29-9-28-15/h3-8,19H,9H2,1-2H3.
What are the key properties of 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 487.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117055931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).