6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C20H17BrN4O2S — CID 117056998

IUPAC6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cccc(Br)c1
InChIInChI=1S/C20H17BrN4O2S/c1-3-16(26)24-15-10-5-4-9-14(15)17-18(27)22-20(28-2)23-25(17)19(24)12-7-6-8-13(21)11-12/h4-11,19H,3H2,1-2H3
InChIKeyHLLHQJNFFNTUSV-UHFFFAOYSA-N
MW457.35 g/mol
LogP3.29
Rot. Bonds3

About 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056998) has the molecular formula C20H17BrN4O2S and a molecular weight of 457.35 g/mol. Its IUPAC name is 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056998
Molecular FormulaC20H17BrN4O2S
Molecular Weight457.35 g/mol
Exact Mass456.03
IUPAC Name6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cccc(Br)c1
InChIInChI=1S/C20H17BrN4O2S/c1-3-16(26)24-15-10-5-4-9-14(15)17-18(27)22-20(28-2)23-25(17)19(24)12-7-6-8-13(21)11-12/h4-11,19H,3H2,1-2H3
InChIKeyHLLHQJNFFNTUSV-UHFFFAOYSA-N
XLogP3.29
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057204
3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057164
6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056617
6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056926
(6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188751
7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057062
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
7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056800
3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057190
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057794
1-[(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402061
7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057630

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056998) is 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cccc(Br)c1.
What is the InChIKey of 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is HLLHQJNFFNTUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S/c1-3-16(26)24-15-10-5-4-9-14(15)17-18(27)22-20(28-2)23-25(17)19(24)12-7-6-8-13(21)11-12/h4-11,19H,3H2,1-2H3.
What are the key properties of 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 457.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).