4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H19N5O3S — CID 16506825

IUPAC4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(SCc4ncc(-c5ccccc5)o4)nnc23)c1
InChIInChI=1S/C26H19N5O3S/c1-33-19-11-7-10-18(14-19)30-24(32)20-12-5-6-13-21(20)31-25(30)28-29-26(31)35-16-23-27-15-22(34-23)17-8-3-2-4-9-17/h2-15H,16H2,1H3
InChIKeyWBLXRKIDQCOZSL-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.99
Rot. Bonds6

About 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16506825) has the molecular formula C26H19N5O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16506825
Molecular FormulaC26H19N5O3S
Molecular Weight481.54 g/mol
Exact Mass481.12
IUPAC Name4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(SCc4ncc(-c5ccccc5)o4)nnc23)c1
InChIInChI=1S/C26H19N5O3S/c1-33-19-11-7-10-18(14-19)30-24(32)20-12-5-6-13-21(20)31-25(30)28-29-26(31)35-16-23-27-15-22(34-23)17-8-3-2-4-9-17/h2-15H,16H2,1H3
InChIKeyWBLXRKIDQCOZSL-UHFFFAOYSA-N
XLogP4.99
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 17483591
2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile
CID 16565066
1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506840
1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506842
1-[2-(4-tert-butylphenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506756
4-(3-methoxyphenyl)-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47003758
N-(tert-butylcarbamoyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506759
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308367
1-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506787
1-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2426640
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 43075240
3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 71855085

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16506825) is 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1cccc(-n2c(=O)c3ccccc3n3c(SCc4ncc(-c5ccccc5)o4)nnc23)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is WBLXRKIDQCOZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3S/c1-33-19-11-7-10-18(14-19)30-24(32)20-12-5-6-13-21(20)31-25(30)28-29-26(31)35-16-23-27-15-22(34-23)17-8-3-2-4-9-17/h2-15H,16H2,1H3.
What are the key properties of 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 481.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16506825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).