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

C20H16ClFN4O2S — CID 117056708

IUPAC6-(2-chloro-6-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+]2C1c1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN4O2S/c1-3-15(27)25-14-10-5-4-7-11(14)17-18(28)23-20(29-2)24-26(17)19(25)16-12(21)8-6-9-13(16)22/h4-10,19H,3H2,1-2H3
InChIKeyHKUQWPAGFQLURP-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.32
Rot. Bonds3

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

6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056708) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056708
Molecular FormulaC20H16ClFN4O2S
Molecular Weight430.89 g/mol
Exact Mass430.07
IUPAC Name6-(2-chloro-6-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+]2C1c1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN4O2S/c1-3-15(27)25-14-10-5-4-7-11(14)17-18(28)23-20(29-2)24-26(17)19(25)16-12(21)8-6-9-13(16)22/h4-10,19H,3H2,1-2H3
InChIKeyHKUQWPAGFQLURP-UHFFFAOYSA-N
XLogP3.32
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.32
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-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056708) is 6-(2-chloro-6-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-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 6-(2-chloro-6-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+]2C1c1c(F)cccc1Cl.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is HKUQWPAGFQLURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c1-3-15(27)25-14-10-5-4-7-11(14)17-18(28)23-20(29-2)24-26(17)19(25)16-12(21)8-6-9-13(16)22/h4-10,19H,3H2,1-2H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 430.89 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).