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

C19H15FN4O2S — CID 117056438

IUPAC7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1cccc(F)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C19H15FN4O2S/c1-11(25)23-15-9-4-3-8-14(15)16-17(26)21-19(27-2)22-24(16)18(23)12-6-5-7-13(20)10-12/h3-10,18H,1-2H3
InChIKeyKWAXMZPPTQJVIK-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.28
Rot. Bonds2

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

7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056438) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is 7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056438
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC Name7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1cccc(F)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C19H15FN4O2S/c1-11(25)23-15-9-4-3-8-14(15)16-17(26)21-19(27-2)22-24(16)18(23)12-6-5-7-13(20)10-12/h3-10,18H,1-2H3
InChIKeyKWAXMZPPTQJVIK-UHFFFAOYSA-N
XLogP2.28
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056438) is 7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CSc1nc([O-])c2[n+](n1)C(c1cccc(F)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is KWAXMZPPTQJVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-11(25)23-15-9-4-3-8-14(15)16-17(26)21-19(27-2)22-24(16)18(23)12-6-5-7-13(20)10-12/h3-10,18H,1-2H3.
What are the key properties of 7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 382.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).