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

C23H18ClN5S — CID 1303386

IUPAC1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
SMILESClc1ccccc1CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C23H18ClN5S/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
InChIKeyYLMTZKQFKAIYFO-UHFFFAOYSA-N
MW431.95 g/mol
LogP5.61
Rot. Bonds6

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

1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole (PubChem CID 1303386) has the molecular formula C23H18ClN5S and a molecular weight of 431.95 g/mol. Its IUPAC name is 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
PubChem CID1303386
Molecular FormulaC23H18ClN5S
Molecular Weight431.95 g/mol
Exact Mass431.10
IUPAC Name1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
SMILESClc1ccccc1CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C23H18ClN5S/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
InChIKeyYLMTZKQFKAIYFO-UHFFFAOYSA-N
XLogP5.61
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole 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 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole?
The IUPAC name of 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole (CID 1303386) is 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole.
What is the SMILES notation for 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole?
The canonical SMILES for 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole is Clc1ccccc1CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole?
The InChIKey is YLMTZKQFKAIYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5S/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-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole?
1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole has a molecular weight of 431.95 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole is sourced from PubChem (CID 1303386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).