4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile

C12H7N5OS — CID 106523219

IUPAC4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(-c3n[nH]c(=S)o3)c2)cc1
InChIInChI=1S/C12H7N5OS/c13-5-8-1-3-9(4-2-8)17-6-10(14-7-17)11-15-16-12(19)18-11/h1-4,6-7H,(H,16,19)
InChIKeyQDANSTYPXJHLDN-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.46
Rot. Bonds2

About 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile

4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile (PubChem CID 106523219) has the molecular formula C12H7N5OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile
PubChem CID106523219
Molecular FormulaC12H7N5OS
Molecular Weight269.29 g/mol
Exact Mass269.04
IUPAC Name4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(-c3n[nH]c(=S)o3)c2)cc1
InChIInChI=1S/C12H7N5OS/c13-5-8-1-3-9(4-2-8)17-6-10(14-7-17)11-15-16-12(19)18-11/h1-4,6-7H,(H,16,19)
InChIKeyQDANSTYPXJHLDN-UHFFFAOYSA-N
XLogP2.46
TPSA83.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromoimidazol-1-yl)benzonitrile
CID 66520701
4-(4-propan-2-ylimidazol-1-yl)benzonitrile
CID 166589479
4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
CID 64571301
2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 53136246
4-[4-[4-(4-fluorophenyl)but-1-enyl]imidazol-1-yl]benzonitrile
CID 67577047
5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 82878925
5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 23006789
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile
CID 55135056
5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 139220559
tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156641507
4-(4,5-dimethyltriazol-2-yl)benzonitrile
CID 171625810

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile (CID 106523219) is 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile is N#Cc1ccc(-n2cnc(-c3n[nH]c(=S)o3)c2)cc1.
What is the InChIKey of 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile?
The InChIKey is QDANSTYPXJHLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5OS/c13-5-8-1-3-9(4-2-8)17-6-10(14-7-17)11-15-16-12(19)18-11/h1-4,6-7H,(H,16,19).
What are the key properties of 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile?
4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile has a molecular weight of 269.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)imidazol-1-yl]benzonitrile is sourced from PubChem (CID 106523219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).