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

C23H22N4O5S — CID 26061622

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)C3(S(=O)(=O)c4ccccc4)CCCC3)nnc12
InChIInChI=1S/C23H22N4O5S/c1-26-20(28)17-11-5-6-12-18(17)27-19(24-25-22(26)27)15-32-21(29)23(13-7-8-14-23)33(30,31)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeyPVIVKLNQYFQUOE-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.41
Rot. Bonds5

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

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate (PubChem CID 26061622) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
PubChem CID26061622
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)C3(S(=O)(=O)c4ccccc4)CCCC3)nnc12
InChIInChI=1S/C23H22N4O5S/c1-26-20(28)17-11-5-6-12-18(17)27-19(24-25-22(26)27)15-32-21(29)23(13-7-8-14-23)33(30,31)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeyPVIVKLNQYFQUOE-UHFFFAOYSA-N
XLogP2.41
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.41
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-(benzenesulfonyl)cyclopentane-1-carboxylate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate (CID 26061622) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate is Cn1c(=O)c2ccccc2n2c(COC(=O)C3(S(=O)(=O)c4ccccc4)CCCC3)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The InChIKey is PVIVKLNQYFQUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-26-20(28)17-11-5-6-12-18(17)27-19(24-25-22(26)27)15-32-21(29)23(13-7-8-14-23)33(30,31)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-15H2,1H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 2.41, 5 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-(benzenesulfonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 26061622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).