(6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C21H20BrN4O2S+ — CID 137188751

IUPAC(6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C21H19BrN4O2S/c1-3-7-17(27)25-16-11-5-4-10-15(16)18-19(28)23-21(29-2)24-26(18)20(25)13-8-6-9-14(22)12-13/h4-6,8-12,20H,3,7H2,1-2H3/p+1/t20-/m1/s1
InChIKeyKNODLTHJBDZMLI-HXUWFJFHSA-O
MW472.39 g/mol
LogP3.90
Rot. Bonds4

About (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188751) has the molecular formula C21H20BrN4O2S+ and a molecular weight of 472.39 g/mol. Its IUPAC name is (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188751
Molecular FormulaC21H20BrN4O2S+
Molecular Weight472.39 g/mol
Exact Mass471.05
IUPAC Name(6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C21H19BrN4O2S/c1-3-7-17(27)25-16-11-5-4-10-15(16)18-19(28)23-21(29-2)24-26(18)20(25)13-8-6-9-14(22)12-13/h4-6,8-12,20H,3,7H2,1-2H3/p+1/t20-/m1/s1
InChIKeyKNODLTHJBDZMLI-HXUWFJFHSA-O
XLogP3.90
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(6R)-7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187927
7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939811
(6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189239
7-butanoyl-6-(furan-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939822
6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940159
(6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188753
6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940646
(6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189027
(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
6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940679
(6R)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189092
6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056998

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (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) is (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(Br)c1.
What is the InChIKey of (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is KNODLTHJBDZMLI-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H19BrN4O2S/c1-3-7-17(27)25-16-11-5-4-10-15(16)18-19(28)23-21(29-2)24-26(18)20(25)13-8-6-9-14(22)12-13/h4-6,8-12,20H,3,7H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 472.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).