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

C20H17FN4O2S — CID 117056619

IUPAC6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2S/c1-3-16(26)24-15-7-5-4-6-14(15)17-18(27)22-20(28-2)23-25(17)19(24)12-8-10-13(21)11-9-12/h4-11,19H,3H2,1-2H3
InChIKeyWWTRERPGZZRSHS-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.67
Rot. Bonds3

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

6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056619) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056619
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2S/c1-3-16(26)24-15-7-5-4-6-14(15)17-18(27)22-20(28-2)23-25(17)19(24)12-8-10-13(21)11-9-12/h4-11,19H,3H2,1-2H3
InChIKeyWWTRERPGZZRSHS-UHFFFAOYSA-N
XLogP2.67
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.67
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 6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056619) is 6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is WWTRERPGZZRSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-3-16(26)24-15-7-5-4-6-14(15)17-18(27)22-20(28-2)23-25(17)19(24)12-8-10-13(21)11-9-12/h4-11,19H,3H2,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 396.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).