4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium

C21H17FN3OS+ — CID 45481534

IUPAC4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium
SMILESCS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH+]cc3)[nH]2)cc1
InChIInChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/p+1
InChIKeyCDMGBJANTYXAIV-UHFFFAOYSA-O
MW378.45 g/mol
LogP4.10
Rot. Bonds4

About 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium

4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium (PubChem CID 45481534) has the molecular formula C21H17FN3OS+ and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium
PubChem CID45481534
Molecular FormulaC21H17FN3OS+
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium
SMILESCS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH+]cc3)[nH]2)cc1
InChIInChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/p+1
InChIKeyCDMGBJANTYXAIV-UHFFFAOYSA-O
XLogP4.10
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium (CID 45481534) is 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium is CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH+]cc3)[nH]2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium?
The InChIKey is CDMGBJANTYXAIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/p+1.
What are the key properties of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium?
4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium has a molecular weight of 378.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium is sourced from PubChem (CID 45481534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).