7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C24H24ClFN4O2S — CID 117056714

IUPAC7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCCSc1nc([O-])c2[n+](n1)C(c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24ClFN4O2S/c1-3-4-5-8-14-33-24-27-22(32)21-16-10-6-7-13-19(16)29(15(2)31)23(30(21)28-24)20-17(25)11-9-12-18(20)26/h6-7,9-13,23H,3-5,8,14H2,1-2H3
InChIKeyLZUPCGPNQSLSHT-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.88
Rot. Bonds7

About 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056714) has the molecular formula C24H24ClFN4O2S and a molecular weight of 487.00 g/mol. Its IUPAC name is 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056714
Molecular FormulaC24H24ClFN4O2S
Molecular Weight487.00 g/mol
Exact Mass486.13
IUPAC Name7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCCSc1nc([O-])c2[n+](n1)C(c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24ClFN4O2S/c1-3-4-5-8-14-33-24-27-22(32)21-16-10-6-7-13-19(16)29(15(2)31)23(30(21)28-24)20-17(25)11-9-12-18(20)26/h6-7,9-13,23H,3-5,8,14H2,1-2H3
InChIKeyLZUPCGPNQSLSHT-UHFFFAOYSA-N
XLogP4.88
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-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-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056714) is 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCCCSc1nc([O-])c2[n+](n1)C(c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is LZUPCGPNQSLSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2S/c1-3-4-5-8-14-33-24-27-22(32)21-16-10-6-7-13-19(16)29(15(2)31)23(30(21)28-24)20-17(25)11-9-12-18(20)26/h6-7,9-13,23H,3-5,8,14H2,1-2H3.
What are the key properties of 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 487.00 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).