3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C16H19N5O2S — CID 8580485

IUPAC3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCCc2nc(-c3ccccc3)no2)n[nH]c1=O
InChIInChI=1S/C16H19N5O2S/c1-2-10-21-15(22)18-19-16(21)24-11-6-9-13-17-14(20-23-13)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,18,22)
InChIKeyJDLINDKKDXITTK-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.76
Rot. Bonds8

About 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8580485) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8580485
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCCc2nc(-c3ccccc3)no2)n[nH]c1=O
InChIInChI=1S/C16H19N5O2S/c1-2-10-21-15(22)18-19-16(21)24-11-6-9-13-17-14(20-23-13)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,18,22)
InChIKeyJDLINDKKDXITTK-UHFFFAOYSA-N
XLogP2.76
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 17443793
3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16583234
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 38871235
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62883033
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 51111768
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
5-[3-(4,7-diethyl-1,4,7-triazonan-1-yl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 166258341
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 46529954
3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8629955
3-[3-(4-chlorophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8950806

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 8580485) is 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCCCc2nc(-c3ccccc3)no2)n[nH]c1=O.
What is the InChIKey of 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JDLINDKKDXITTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-2-10-21-15(22)18-19-16(21)24-11-6-9-13-17-14(20-23-13)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,18,22).
What are the key properties of 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 345.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8580485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).