2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole

C12H13N3O3S — CID 56968612

IUPAC2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
SMILESCCCSc1nnc(Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O3S/c1-2-6-19-12-14-13-11(18-12)8-9-4-3-5-10(7-9)15(16)17/h3-5,7H,2,6,8H2,1H3
InChIKeyBRCUOTQDAGXDEY-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.07
Rot. Bonds6

About 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole

2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole (PubChem CID 56968612) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
PubChem CID56968612
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
SMILESCCCSc1nnc(Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O3S/c1-2-6-19-12-14-13-11(18-12)8-9-4-3-5-10(7-9)15(16)17/h3-5,7H,2,6,8H2,1H3
InChIKeyBRCUOTQDAGXDEY-UHFFFAOYSA-N
XLogP3.07
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.07
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-Benzyl-5-[(4-nitrobenzyl)sulfanyl]-1,3,4-oxadiazole
CID 2712501
2-(2-Chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
CID 56968610
2-(4-Nitrophenyl)-5-(prop-2-en-1-ylsulfanyl)-1,3,4-oxadiazole
CID 1981901
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
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-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1467973
S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
CID 56968613
2-Cyclohexyl-5-[(2,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 172445269

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole (CID 56968612) is 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole is CCCSc1nnc(Cc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
The InChIKey is BRCUOTQDAGXDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-6-19-12-14-13-11(18-12)8-9-4-3-5-10(7-9)15(16)17/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole has a molecular weight of 279.32 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 56968612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).