4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H24N4O3S — CID 16517437

IUPAC4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(CSc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)cc(=O)oc2c1
InChIInChI=1S/C25H24N4O3S/c1-15(2)10-11-28-23(31)19-6-4-5-7-20(19)29-24(28)26-27-25(29)33-14-17-13-22(30)32-21-12-16(3)8-9-18(17)21/h4-9,12-13,15H,10-11,14H2,1-3H3
InChIKeyIFPPJYVAGGXWNE-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.80
Rot. Bonds6

About 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16517437) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16517437
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(CSc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)cc(=O)oc2c1
InChIInChI=1S/C25H24N4O3S/c1-15(2)10-11-28-23(31)19-6-4-5-7-20(19)29-24(28)26-27-25(29)33-14-17-13-22(30)32-21-12-16(3)8-9-18(17)21/h4-9,12-13,15H,10-11,14H2,1-3H3
InChIKeyIFPPJYVAGGXWNE-UHFFFAOYSA-N
XLogP4.80
TPSA82.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517448
1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432599
1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713424
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16513587
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298502
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7262867
1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17466875
1-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18197069
4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78827136
1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775662
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16517437) is 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(CSc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)cc(=O)oc2c1.
What is the InChIKey of 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IFPPJYVAGGXWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-15(2)10-11-28-23(31)19-6-4-5-7-20(19)29-24(28)26-27-25(29)33-14-17-13-22(30)32-21-12-16(3)8-9-18(17)21/h4-9,12-13,15H,10-11,14H2,1-3H3.
What are the key properties of 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 460.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16517437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).