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

C21H19BrN4O3S — CID 117057824

IUPAC7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCSc1nc([O-])c2[n+](n1)C(c1cc(Br)ccc1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H19BrN4O3S/c1-4-30-21-23-19(28)18-14-7-5-6-8-16(14)25(12(2)27)20(26(18)24-21)15-11-13(22)9-10-17(15)29-3/h5-11,20H,4H2,1-3H3
InChIKeyCFHCBPVMOWLKSF-UHFFFAOYSA-N
MW487.38 g/mol
LogP3.30
Rot. Bonds4

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

7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057824) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057824
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCSc1nc([O-])c2[n+](n1)C(c1cc(Br)ccc1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H19BrN4O3S/c1-4-30-21-23-19(28)18-14-7-5-6-8-16(14)25(12(2)27)20(26(18)24-21)15-11-13(22)9-10-17(15)29-3/h5-11,20H,4H2,1-3H3
InChIKeyCFHCBPVMOWLKSF-UHFFFAOYSA-N
XLogP3.30
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-acetyl-6-(4-acetyloxy-3-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117055508
7-acetyl-3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056441
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962
7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057155
(6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189286
6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056926
7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056974
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-3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056783
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057794
3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057166
7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057176

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057824) is 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCSc1nc([O-])c2[n+](n1)C(c1cc(Br)ccc1OC)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is CFHCBPVMOWLKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-4-30-21-23-19(28)18-14-7-5-6-8-16(14)25(12(2)27)20(26(18)24-21)15-11-13(22)9-10-17(15)29-3/h5-11,20H,4H2,1-3H3.
What are the key properties of 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 487.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).