7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C24H24N4O5S — CID 117057155

IUPAC7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1ccc(OC)c(OC)c1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24N4O5S/c1-6-13-34-24-25-22(30)19-15-9-7-8-10-17(15)27(14(2)29)23(28(19)26-24)16-11-12-18(31-3)21(33-5)20(16)32-4/h6-12,23H,1,13H2,2-5H3
InChIKeyBLVKYBCXYIPIFY-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.72
Rot. Bonds7

About 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057155) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057155
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1ccc(OC)c(OC)c1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24N4O5S/c1-6-13-34-24-25-22(30)19-15-9-7-8-10-17(15)27(14(2)29)23(28(19)26-24)16-11-12-18(31-3)21(33-5)20(16)32-4/h6-12,23H,1,13H2,2-5H3
InChIKeyBLVKYBCXYIPIFY-UHFFFAOYSA-N
XLogP2.72
TPSA100.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 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) is 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is C=CCSc1nc([O-])c2[n+](n1)C(c1ccc(OC)c(OC)c1OC)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is BLVKYBCXYIPIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-6-13-34-24-25-22(30)19-15-9-7-8-10-17(15)27(14(2)29)23(28(19)26-24)16-11-12-18(31-3)21(33-5)20(16)32-4/h6-12,23H,1,13H2,2-5H3.
What are the key properties of 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 480.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).