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

C19H23N5O5S — CID 55476767

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C19H23N5O5S/c1-3-11-30(27,28)23-10-6-9-15(23)18(26)29-12-16-20-21-19-22(2)17(25)13-7-4-5-8-14(13)24(16)19/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeyJMVFLKMDTOVZSY-UHFFFAOYSA-N
MW433.49 g/mol
LogP0.83
Rot. Bonds6

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

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55476767) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
PubChem CID55476767
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C19H23N5O5S/c1-3-11-30(27,28)23-10-6-9-15(23)18(26)29-12-16-20-21-19-22(2)17(25)13-7-4-5-8-14(13)24(16)19/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeyJMVFLKMDTOVZSY-UHFFFAOYSA-N
XLogP0.83
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 50.83
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 1-propylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate (CID 55476767) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate is CCCS(=O)(=O)N1CCCC1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is JMVFLKMDTOVZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-3-11-30(27,28)23-10-6-9-15(23)18(26)29-12-16-20-21-19-22(2)17(25)13-7-4-5-8-14(13)24(16)19/h4-5,7-8,15H,3,6,9-12H2,1-2H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 0.83, 6 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 1-propylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55476767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).