1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H19N5O3S — CID 60611638

IUPAC1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nc(-c5ccco5)oc4C)nnc23)cc1
InChIInChI=1S/C25H19N5O3S/c1-15-9-11-17(12-10-15)29-23(31)18-6-3-4-7-20(18)30-24(29)27-28-25(30)34-14-19-16(2)33-22(26-19)21-8-5-13-32-21/h3-13H,14H2,1-2H3
InChIKeyCRLBSHFYNDTTCN-UHFFFAOYSA-N
MW469.53 g/mol
LogP5.19
Rot. Bonds5

About 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60611638) has the molecular formula C25H19N5O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60611638
Molecular FormulaC25H19N5O3S
Molecular Weight469.53 g/mol
Exact Mass469.12
IUPAC Name1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nc(-c5ccco5)oc4C)nnc23)cc1
InChIInChI=1S/C25H19N5O3S/c1-15-9-11-17(12-10-15)29-23(31)18-6-3-4-7-20(18)30-24(29)27-28-25(30)34-14-19-16(2)33-22(26-19)21-8-5-13-32-21/h3-13H,14H2,1-2H3
InChIKeyCRLBSHFYNDTTCN-UHFFFAOYSA-N
XLogP5.19
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38863077
2-(furan-2-yl)-5-methyl-4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,3-oxazole
CID 60611530
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
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2121335
3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297542
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303
4-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24668915
N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 55863317
1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775671
1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32919428

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60611638) is 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nc(-c5ccco5)oc4C)nnc23)cc1.
What is the InChIKey of 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CRLBSHFYNDTTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3S/c1-15-9-11-17(12-10-15)29-23(31)18-6-3-4-7-20(18)30-24(29)27-28-25(30)34-14-19-16(2)33-22(26-19)21-8-5-13-32-21/h3-13H,14H2,1-2H3.
What are the key properties of 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 469.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60611638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).