1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H28N6O2S — CID 39985665

IUPAC1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)c3nc(CCCC)no3)nnc12
InChIInChI=1S/C22H28N6O2S/c1-4-6-10-14-27-20(29)16-11-8-9-12-17(16)28-21(27)24-25-22(28)31-15(3)19-23-18(26-30-19)13-7-5-2/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3/t15-/m1/s1
InChIKeyPFDVEIMCEDNOCE-OAHLLOKOSA-N
MW440.57 g/mol
LogP4.81
Rot. Bonds10

About 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 39985665) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID39985665
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)c3nc(CCCC)no3)nnc12
InChIInChI=1S/C22H28N6O2S/c1-4-6-10-14-27-20(29)16-11-8-9-12-17(16)28-21(27)24-25-22(28)31-15(3)19-23-18(26-30-19)13-7-5-2/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3/t15-/m1/s1
InChIKeyPFDVEIMCEDNOCE-OAHLLOKOSA-N
XLogP4.81
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-pentyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55996999
1-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55579067
1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60513508
1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60546705
N-(furan-2-ylmethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 42981570
1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565048
N-(2-methylpropyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40552088
4-butyl-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685029
1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42885377
1-[1-(2-chlorophenyl)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4822891
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41432650
N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 46608221

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 39985665) is 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)c3nc(CCCC)no3)nnc12.
What is the InChIKey of 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PFDVEIMCEDNOCE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-4-6-10-14-27-20(29)16-11-8-9-12-17(16)28-21(27)24-25-22(28)31-15(3)19-23-18(26-30-19)13-7-5-2/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 440.57 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 39985665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).