7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C21H20BrN4O3S+ — CID 136940428

IUPAC7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCOc1ccc(Br)c(C2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1
InChIInChI=1S/C21H19BrN4O3S/c1-4-29-13-9-10-16(22)15(11-13)20-25(12(2)27)17-8-6-5-7-14(17)18-19(28)23-21(30-3)24-26(18)20/h5-11,20H,4H2,1-3H3/p+1
InChIKeyZSVYFHFGZOQEKG-UHFFFAOYSA-O
MW488.39 g/mol
LogP3.52
Rot. Bonds4

About 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940428) has the molecular formula C21H20BrN4O3S+ and a molecular weight of 488.39 g/mol. Its IUPAC name is 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136940428
Molecular FormulaC21H20BrN4O3S+
Molecular Weight488.39 g/mol
Exact Mass487.04
IUPAC Name7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCOc1ccc(Br)c(C2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1
InChIInChI=1S/C21H19BrN4O3S/c1-4-29-13-9-10-16(22)15(11-13)20-25(12(2)27)17-8-6-5-7-14(17)18-19(28)23-21(30-3)24-26(18)20/h5-11,20H,4H2,1-3H3/p+1
InChIKeyZSVYFHFGZOQEKG-UHFFFAOYSA-O
XLogP3.52
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187726
(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
7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939114
(6R)-6-(2-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 137188798
7-acetyl-6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940344
7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940120
(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
7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940598
(6S)-7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189608
(6R)-7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189609
7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940748
(6R)-7-acetyl-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188819

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940428) is 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCOc1ccc(Br)c(C2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1.
What is the InChIKey of 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is ZSVYFHFGZOQEKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19BrN4O3S/c1-4-29-13-9-10-16(22)15(11-13)20-25(12(2)27)17-8-6-5-7-14(17)18-19(28)23-21(30-3)24-26(18)20/h5-11,20H,4H2,1-3H3/p+1.
What are the key properties of 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 488.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).