1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole

C23H18FN5S — CID 1313920

IUPAC1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
SMILESFc1ccccc1CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C23H18FN5S/c24-19-11-5-4-8-17(19)15-30-23-27-26-22(29(23)18-9-2-1-3-10-18)14-28-16-25-20-12-6-7-13-21(20)28/h1-13,16H,14-15H2
InChIKeyVTIQGDVIMPGECK-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.10
Rot. Bonds6

About 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole

1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole (PubChem CID 1313920) has the molecular formula C23H18FN5S and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
PubChem CID1313920
Molecular FormulaC23H18FN5S
Molecular Weight415.50 g/mol
Exact Mass415.13
IUPAC Name1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
SMILESFc1ccccc1CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C23H18FN5S/c24-19-11-5-4-8-17(19)15-30-23-27-26-22(29(23)18-9-2-1-3-10-18)14-28-16-25-20-12-6-7-13-21(20)28/h1-13,16H,14-15H2
InChIKeyVTIQGDVIMPGECK-UHFFFAOYSA-N
XLogP5.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
CID 6957225
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole
CID 172561966
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802009
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole
CID 172561970
2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1169099
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 4884206

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole?
The IUPAC name of 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole (CID 1313920) is 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole.
What is the SMILES notation for 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole?
The canonical SMILES for 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole is Fc1ccccc1CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole?
The InChIKey is VTIQGDVIMPGECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5S/c24-19-11-5-4-8-17(19)15-30-23-27-26-22(29(23)18-9-2-1-3-10-18)14-28-16-25-20-12-6-7-13-21(20)28/h1-13,16H,14-15H2.
What are the key properties of 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole?
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole has a molecular weight of 415.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole is sourced from PubChem (CID 1313920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).