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

C23H23N5O6S — CID 43040199

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)nnc12
InChIInChI=1S/C23H23N5O6S/c1-27-21(29)18-6-2-3-7-19(18)28-20(25-26-23(27)28)14-34-22(30)15-8-10-17(11-9-15)35(31,32)24-13-16-5-4-12-33-16/h2-3,6-11,16,24H,4-5,12-14H2,1H3
InChIKeyJRHJWTUWCIMHHP-UHFFFAOYSA-N
MW497.53 g/mol
LogP1.40
Rot. Bonds7

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

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 43040199) has the molecular formula C23H23N5O6S and a molecular weight of 497.53 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID43040199
Molecular FormulaC23H23N5O6S
Molecular Weight497.53 g/mol
Exact Mass497.14
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)nnc12
InChIInChI=1S/C23H23N5O6S/c1-27-21(29)18-6-2-3-7-19(18)28-20(25-26-23(27)28)14-34-22(30)15-8-10-17(11-9-15)35(31,32)24-13-16-5-4-12-33-16/h2-3,6-11,16,24H,4-5,12-14H2,1H3
InChIKeyJRHJWTUWCIMHHP-UHFFFAOYSA-N
XLogP1.40
TPSA133.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42935706
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 27792234
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988393
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46528826
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061622
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55491693
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42902801
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 43040199) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is Cn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is JRHJWTUWCIMHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6S/c1-27-21(29)18-6-2-3-7-19(18)28-20(25-26-23(27)28)14-34-22(30)15-8-10-17(11-9-15)35(31,32)24-13-16-5-4-12-33-16/h2-3,6-11,16,24H,4-5,12-14H2,1H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 497.53 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 43040199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).