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

C15H17N5O2S — CID 38871235

IUPAC3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc(Cc3ccccc3)no2)n[nH]c1=O
InChIInChI=1S/C15H17N5O2S/c1-2-8-20-14(21)17-18-15(20)23-10-13-16-12(19-22-13)9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,21)
InChIKeyZAMUKPKOWRPULF-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.25
Rot. Bonds7

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

3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 38871235) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID38871235
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc(Cc3ccccc3)no2)n[nH]c1=O
InChIInChI=1S/C15H17N5O2S/c1-2-8-20-14(21)17-18-15(20)23-10-13-16-12(19-22-13)9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,21)
InChIKeyZAMUKPKOWRPULF-UHFFFAOYSA-N
XLogP2.25
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 46529954
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-butyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38866363
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 17443793
3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8580485
3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 30753459
6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 131704085
3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38873947
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 51111768
4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 17435353
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 2576421
4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 18130630

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 38871235) is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nc(Cc3ccccc3)no2)n[nH]c1=O.
What is the InChIKey of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZAMUKPKOWRPULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-2-8-20-14(21)17-18-15(20)23-10-13-16-12(19-22-13)9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,21).
What are the key properties of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 331.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 38871235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).