2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile

C17H12N4O3S — CID 9335833

IUPAC2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile
SMILESCc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3C#N)o2)cc1C
InChIInChI=1S/C17H12N4O3S/c1-10-3-4-12(7-11(10)2)16-19-20-17(24-16)25-15-6-5-14(21(22)23)8-13(15)9-18/h3-8H,1-2H3
InChIKeyADGWGKOXLLVQOL-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.28
Rot. Bonds4

About 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile

2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile (PubChem CID 9335833) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile
PubChem CID9335833
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile
SMILESCc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3C#N)o2)cc1C
InChIInChI=1S/C17H12N4O3S/c1-10-3-4-12(7-11(10)2)16-19-20-17(24-16)25-15-6-5-14(21(22)23)8-13(15)9-18/h3-8H,1-2H3
InChIKeyADGWGKOXLLVQOL-UHFFFAOYSA-N
XLogP4.28
TPSA105.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 9335813
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole
CID 56554238
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
CID 9333358
4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 133478360
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,2-diphenylethanone
CID 7794338
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 43014868
2-amino-6-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 3485199
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile (CID 9335833) is 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile is Cc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3C#N)o2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile?
The InChIKey is ADGWGKOXLLVQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S/c1-10-3-4-12(7-11(10)2)16-19-20-17(24-16)25-15-6-5-14(21(22)23)8-13(15)9-18/h3-8H,1-2H3.
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile?
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile has a molecular weight of 352.38 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile is sourced from PubChem (CID 9335833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).