[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate

C24H27N5O5S — CID 2119840

IUPAC[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc12
InChIInChI=1S/C24H27N5O5S/c1-16(2)13-14-28-22(30)19-7-5-6-8-20(19)29-21(25-26-24(28)29)15-34-23(31)17-9-11-18(12-10-17)35(32,33)27(3)4/h5-12,16H,13-15H2,1-4H3
InChIKeyLFEJZQRQFJKLFN-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.70
Rot. Bonds8

About [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate

[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2119840) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2119840
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc12
InChIInChI=1S/C24H27N5O5S/c1-16(2)13-14-28-22(30)19-7-5-6-8-20(19)29-21(25-26-24(28)29)15-34-23(31)17-9-11-18(12-10-17)35(32,33)27(3)4/h5-12,16H,13-15H2,1-4H3
InChIKeyLFEJZQRQFJKLFN-UHFFFAOYSA-N
XLogP2.70
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate (CID 2119840) is [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate is CC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc12.
What is the InChIKey of [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is LFEJZQRQFJKLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-16(2)13-14-28-22(30)19-7-5-6-8-20(19)29-21(25-26-24(28)29)15-34-23(31)17-9-11-18(12-10-17)35(32,33)27(3)4/h5-12,16H,13-15H2,1-4H3.
What are the key properties of [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate?
[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 497.58 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2119840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).