(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate

C22H22FN5O5S — CID 30026988

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C22H22FN5O5S/c1-4-27(5-2)34(31,32)14-10-11-17(23)16(12-14)21(30)33-13-19-24-25-22-26(3)20(29)15-8-6-7-9-18(15)28(19)22/h6-12H,4-5,13H2,1-3H3
InChIKeyGNJGCEMPRNBJEK-UHFFFAOYSA-N
MW487.51 g/mol
LogP2.11
Rot. Bonds7

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 30026988) has the molecular formula C22H22FN5O5S and a molecular weight of 487.51 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID30026988
Molecular FormulaC22H22FN5O5S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C22H22FN5O5S/c1-4-27(5-2)34(31,32)14-10-11-17(23)16(12-14)21(30)33-13-19-24-25-22-26(3)20(29)15-8-6-7-9-18(15)28(19)22/h6-12H,4-5,13H2,1-3H3
InChIKeyGNJGCEMPRNBJEK-UHFFFAOYSA-N
XLogP2.11
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 30026988) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)c1.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is GNJGCEMPRNBJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S/c1-4-27(5-2)34(31,32)14-10-11-17(23)16(12-14)21(30)33-13-19-24-25-22-26(3)20(29)15-8-6-7-9-18(15)28(19)22/h6-12H,4-5,13H2,1-3H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 487.51 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 30026988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).