4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H28N4O2S — CID 60529696

IUPAC4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCCn1c(=O)c2ccccc2n2c(SC(C)CCc3ccccc3)nnc12
InChIInChI=1S/C24H28N4O2S/c1-3-30-17-9-16-27-22(29)20-12-7-8-13-21(20)28-23(27)25-26-24(28)31-18(2)14-15-19-10-5-4-6-11-19/h4-8,10-13,18H,3,9,14-17H2,1-2H3
InChIKeyCSVSPTFASKZABA-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.58
Rot. Bonds10

About 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60529696) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60529696
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCCn1c(=O)c2ccccc2n2c(SC(C)CCc3ccccc3)nnc12
InChIInChI=1S/C24H28N4O2S/c1-3-30-17-9-16-27-22(29)20-12-7-8-13-21(20)28-23(27)25-26-24(28)31-18(2)14-15-19-10-5-4-6-11-19/h4-8,10-13,18H,3,9,14-17H2,1-2H3
InChIKeyCSVSPTFASKZABA-UHFFFAOYSA-N
XLogP4.58
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-(3-methoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529240
1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60585490
4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60590691
1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55833448
1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31432680
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-methylsulfanyl-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162661923
4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31107001
1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39808421
ethyl 2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-3-phenylpropanoate
CID 71891517
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17416827
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42243499

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60529696) is 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOCCCn1c(=O)c2ccccc2n2c(SC(C)CCc3ccccc3)nnc12.
What is the InChIKey of 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CSVSPTFASKZABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-3-30-17-9-16-27-22(29)20-12-7-8-13-21(20)28-23(27)25-26-24(28)31-18(2)14-15-19-10-5-4-6-11-19/h4-8,10-13,18H,3,9,14-17H2,1-2H3.
What are the key properties of 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 436.58 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60529696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).