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

C24H22ClN5O2S — CID 46593592

IUPAC1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCCn1c(=O)c2ccccc2n2c(SCc3coc(-c4cccc(Cl)c4)n3)nnc12
InChIInChI=1S/C24H22ClN5O2S/c1-2-3-6-12-29-22(31)19-10-4-5-11-20(19)30-23(29)27-28-24(30)33-15-18-14-32-21(26-18)16-8-7-9-17(25)13-16/h4-5,7-11,13-14H,2-3,6,12,15H2,1H3
InChIKeyGMXDSDPUZKRHNX-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.84
Rot. Bonds8

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

1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 46593592) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID46593592
Molecular FormulaC24H22ClN5O2S
Molecular Weight479.99 g/mol
Exact Mass479.12
IUPAC Name1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCCn1c(=O)c2ccccc2n2c(SCc3coc(-c4cccc(Cl)c4)n3)nnc12
InChIInChI=1S/C24H22ClN5O2S/c1-2-3-6-12-29-22(31)19-10-4-5-11-20(19)30-23(29)27-28-24(30)33-15-18-14-32-21(26-18)16-8-7-9-17(25)13-16/h4-5,7-11,13-14H,2-3,6,12,15H2,1H3
InChIKeyGMXDSDPUZKRHNX-UHFFFAOYSA-N
XLogP5.84
TPSA78.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 46593592) is 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCCn1c(=O)c2ccccc2n2c(SCc3coc(-c4cccc(Cl)c4)n3)nnc12.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is GMXDSDPUZKRHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-2-3-6-12-29-22(31)19-10-4-5-11-20(19)30-23(29)27-28-24(30)33-15-18-14-32-21(26-18)16-8-7-9-17(25)13-16/h4-5,7-11,13-14H,2-3,6,12,15H2,1H3.
What are the key properties of 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 479.99 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 46593592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).