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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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).