2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C16H13N3O3S — CID 2712501

IUPAC2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C16H13N3O3S/c20-19(21)14-8-6-13(7-9-14)11-23-16-18-17-15(22-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyKYRAWAIIXYRHCZ-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.86
Rot. Bonds6

About 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 2712501) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID2712501
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C16H13N3O3S/c20-19(21)14-8-6-13(7-9-14)11-23-16-18-17-15(22-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyKYRAWAIIXYRHCZ-UHFFFAOYSA-N
XLogP3.86
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxybenzyl)-5-[(4-nitrobenzyl)thio]-1,3,4-oxadiazole
CID 2225578
2-(2-Chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
CID 56968610
3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 992163
1-[5-(4-Nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-propan-2-one
CID 1467909
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole
CID 127046546
2-Cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 127046547
2-(3-Chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
CID 56968611
2-[(3-Nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
CID 56968612
N,N-Dimethyl-2-[5-(4-nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 1467910
2-[5-(4-Nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-propionamide
CID 3219534
2-Methyl-5-{[(4-nitrophenyl)methyl]sulfanyl}-1,3,4-oxadiazole
CID 1084442
1-(4-Nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 6477209

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 2712501) is 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1.
What is the InChIKey of 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is KYRAWAIIXYRHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-19(21)14-8-6-13(7-9-14)11-23-16-18-17-15(22-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 327.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2712501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).