4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine

C21H16FN3S — CID 10948417

IUPAC4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
SMILESFc1ccc(-c2nc(SCc3ccccc3)[nH]c2-c2ccncc2)cc1
InChIInChI=1S/C21H16FN3S/c22-18-8-6-16(7-9-18)19-20(17-10-12-23-13-11-17)25-21(24-19)26-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,25)
InChIKeyLJOYKNIJQZYHQG-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.57
Rot. Bonds5

About 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine

4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine (PubChem CID 10948417) has the molecular formula C21H16FN3S and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
PubChem CID10948417
Molecular FormulaC21H16FN3S
Molecular Weight361.45 g/mol
Exact Mass361.10
IUPAC Name4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
SMILESFc1ccc(-c2nc(SCc3ccccc3)[nH]c2-c2ccncc2)cc1
InChIInChI=1S/C21H16FN3S/c22-18-8-6-16(7-9-18)19-20(17-10-12-23-13-11-17)25-21(24-19)26-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,25)
InChIKeyLJOYKNIJQZYHQG-UHFFFAOYSA-N
XLogP5.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine?
The IUPAC name of 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine (CID 10948417) is 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine.
What is the SMILES notation for 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine?
The canonical SMILES for 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine is Fc1ccc(-c2nc(SCc3ccccc3)[nH]c2-c2ccncc2)cc1.
What is the InChIKey of 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine?
The InChIKey is LJOYKNIJQZYHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3S/c22-18-8-6-16(7-9-18)19-20(17-10-12-23-13-11-17)25-21(24-19)26-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,25).
What are the key properties of 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine?
4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine has a molecular weight of 361.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine is sourced from PubChem (CID 10948417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).