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

C21H17FN4O2S — CID 117056264

IUPAC7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1ccc(F)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H17FN4O2S/c1-3-12-29-21-23-19(28)18-16-6-4-5-7-17(16)25(13(2)27)20(26(18)24-21)14-8-10-15(22)11-9-14/h3-11,20H,1,12H2,2H3
InChIKeyHWDIFQXWPVUSGE-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.84
Rot. Bonds4

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

7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056264) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056264
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1ccc(F)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H17FN4O2S/c1-3-12-29-21-23-19(28)18-16-6-4-5-7-17(16)25(13(2)27)20(26(18)24-21)14-8-10-15(22)11-9-14/h3-11,20H,1,12H2,2H3
InChIKeyHWDIFQXWPVUSGE-UHFFFAOYSA-N
XLogP2.84
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056264) is 7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is C=CCSc1nc([O-])c2[n+](n1)C(c1ccc(F)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is HWDIFQXWPVUSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-3-12-29-21-23-19(28)18-16-6-4-5-7-17(16)25(13(2)27)20(26(18)24-21)14-8-10-15(22)11-9-14/h3-11,20H,1,12H2,2H3.
What are the key properties of 7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 408.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(4-fluorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).