ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate

C23H24N4O3S — CID 71891517

IUPACethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate
SMILESCCCn1c(=O)c2ccccc2n2c(SC(Cc3ccccc3)C(=O)OCC)nnc12
InChIInChI=1S/C23H24N4O3S/c1-3-14-26-20(28)17-12-8-9-13-18(17)27-22(26)24-25-23(27)31-19(21(29)30-4-2)15-16-10-6-5-7-11-16/h5-13,19H,3-4,14-15H2,1-2H3
InChIKeyICGBDEYRVINBAD-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.72
Rot. Bonds8

About ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate

ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate (PubChem CID 71891517) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate
PubChem CID71891517
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Nameethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate
SMILESCCCn1c(=O)c2ccccc2n2c(SC(Cc3ccccc3)C(=O)OCC)nnc12
InChIInChI=1S/C23H24N4O3S/c1-3-14-26-20(28)17-12-8-9-13-18(17)27-22(26)24-25-23(27)31-19(21(29)30-4-2)15-16-10-6-5-7-11-16/h5-13,19H,3-4,14-15H2,1-2H3
InChIKeyICGBDEYRVINBAD-UHFFFAOYSA-N
XLogP3.72
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate with MolForge

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Related Compounds

1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
N-(1,2-diphenylethyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 46814607
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623044
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
N-(2-methylpropyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623485
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16560393
1-[1-(2-chlorophenyl)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4822891
1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511821
4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529696
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17416827
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511864
1-methylsulfanyl-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162661923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate (CID 71891517) is ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate is CCCn1c(=O)c2ccccc2n2c(SC(Cc3ccccc3)C(=O)OCC)nnc12.
What is the InChIKey of ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate?
The InChIKey is ICGBDEYRVINBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-3-14-26-20(28)17-12-8-9-13-18(17)27-22(26)24-25-23(27)31-19(21(29)30-4-2)15-16-10-6-5-7-11-16/h5-13,19H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate?
ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate has a molecular weight of 436.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate is sourced from PubChem (CID 71891517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).