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

C24H25FN4O2S — CID 117056629

IUPAC7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCCSc1nc([O-])c2[n+](n1)C(c1ccccc1F)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H25FN4O2S/c1-3-4-5-10-15-32-24-26-22(31)21-18-12-7-9-14-20(18)28(16(2)30)23(29(21)27-24)17-11-6-8-13-19(17)25/h6-9,11-14,23H,3-5,10,15H2,1-2H3
InChIKeyCYERVCVWCZGDQW-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.23
Rot. Bonds7

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

7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056629) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056629
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCCSc1nc([O-])c2[n+](n1)C(c1ccccc1F)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H25FN4O2S/c1-3-4-5-10-15-32-24-26-22(31)21-18-12-7-9-14-20(18)28(16(2)30)23(29(21)27-24)17-11-6-8-13-19(17)25/h6-9,11-14,23H,3-5,10,15H2,1-2H3
InChIKeyCYERVCVWCZGDQW-UHFFFAOYSA-N
XLogP4.23
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056629) is 7-acetyl-6-(2-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-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCCCSc1nc([O-])c2[n+](n1)C(c1ccccc1F)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is CYERVCVWCZGDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-3-4-5-10-15-32-24-26-22(31)21-18-12-7-9-14-20(18)28(16(2)30)23(29(21)27-24)17-11-6-8-13-19(17)25/h6-9,11-14,23H,3-5,10,15H2,1-2H3.
What are the key properties of 7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 452.56 g/mol, XLogP of 4.23, 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-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).