3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile

C10H6BrN3S — CID 107780047

IUPAC3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncc[nH]2)c(Br)c1
InChIInChI=1S/C10H6BrN3S/c11-8-5-7(6-12)1-2-9(8)15-10-13-3-4-14-10/h1-5H,(H,13,14)
InChIKeyXSLBWGDBYMLDDJ-UHFFFAOYSA-N
MW280.15 g/mol
LogP3.20
Rot. Bonds2

About 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile

3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile (PubChem CID 107780047) has the molecular formula C10H6BrN3S and a molecular weight of 280.15 g/mol. Its IUPAC name is 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile
PubChem CID107780047
Molecular FormulaC10H6BrN3S
Molecular Weight280.15 g/mol
Exact Mass278.95
IUPAC Name3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncc[nH]2)c(Br)c1
InChIInChI=1S/C10H6BrN3S/c11-8-5-7(6-12)1-2-9(8)15-10-13-3-4-14-10/h1-5H,(H,13,14)
InChIKeyXSLBWGDBYMLDDJ-UHFFFAOYSA-N
XLogP3.20
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile?
The IUPAC name of 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile (CID 107780047) is 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile is N#Cc1ccc(Sc2ncc[nH]2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile?
The InChIKey is XSLBWGDBYMLDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3S/c11-8-5-7(6-12)1-2-9(8)15-10-13-3-4-14-10/h1-5H,(H,13,14).
What are the key properties of 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile?
3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile has a molecular weight of 280.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107780047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).