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

C19H14N6O2S — CID 9475321

IUPAC4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCc3nc(-c4ccccc4)no3)nnc12
InChIInChI=1S/C19H14N6O2S/c1-24-17(26)13-9-5-6-10-14(13)25-18(24)21-22-19(25)28-11-15-20-16(23-27-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyIPWJWKWNEXGNBZ-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.92
Rot. Bonds4

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

4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 9475321) has the molecular formula C19H14N6O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID9475321
Molecular FormulaC19H14N6O2S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Name4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCc3nc(-c4ccccc4)no3)nnc12
InChIInChI=1S/C19H14N6O2S/c1-24-17(26)13-9-5-6-10-14(13)25-18(24)21-22-19(25)28-11-15-20-16(23-27-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyIPWJWKWNEXGNBZ-UHFFFAOYSA-N
XLogP2.92
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32827070
4-propyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46805124
4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38080156
4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24630159
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
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195906
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195596
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
4-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24668915
4-(2,6-dimethylphenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55525999
1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059231

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 9475321) is 4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(SCc3nc(-c4ccccc4)no3)nnc12.
What is the InChIKey of 4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IPWJWKWNEXGNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S/c1-24-17(26)13-9-5-6-10-14(13)25-18(24)21-22-19(25)28-11-15-20-16(23-27-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 390.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 9475321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).