4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile

C15H8N4O3S — CID 133478360

IUPAC4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Sc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C15H8N4O3S/c16-9-10-6-7-12(19(20)21)13(8-10)23-15-18-17-14(22-15)11-4-2-1-3-5-11/h1-8H
InChIKeyDTJMLQGMYQNGBZ-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.67
Rot. Bonds4

About 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile

4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile (PubChem CID 133478360) has the molecular formula C15H8N4O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
PubChem CID133478360
Molecular FormulaC15H8N4O3S
Molecular Weight324.32 g/mol
Exact Mass324.03
IUPAC Name4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Sc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C15H8N4O3S/c16-9-10-6-7-12(19(20)21)13(8-10)23-15-18-17-14(22-15)11-4-2-1-3-5-11/h1-8H
InChIKeyDTJMLQGMYQNGBZ-UHFFFAOYSA-N
XLogP3.67
TPSA105.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.67
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-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
CID 133425784
3-(3,4-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133477815
3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133478494
4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile
CID 133478602
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile
CID 133478355
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile
CID 9335833
4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 133478727
1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
CID 9333358
2-(2-fluorophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 8565587
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 53495040
N-(2,3-dimethyl-6-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7861204
2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 9335813

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile (CID 133478360) is 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile is N#Cc1ccc([N+](=O)[O-])c(Sc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is DTJMLQGMYQNGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O3S/c16-9-10-6-7-12(19(20)21)13(8-10)23-15-18-17-14(22-15)11-4-2-1-3-5-11/h1-8H.
What are the key properties of 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile?
4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 324.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 133478360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).