1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole

C16H13FN4S2 — CID 7160511

IUPAC1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESFc1ccccc1SCCSc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C16H13FN4S2/c17-11-5-1-4-8-14(11)22-9-10-23-16-20-19-15-18-12-6-2-3-7-13(12)21(15)16/h1-8H,9-10H2,(H,18,19)
InChIKeyLBKDTESFTKMKGV-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.23
Rot. Bonds5

About 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole

1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 7160511) has the molecular formula C16H13FN4S2 and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID7160511
Molecular FormulaC16H13FN4S2
Molecular Weight344.44 g/mol
Exact Mass344.06
IUPAC Name1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESFc1ccccc1SCCSc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C16H13FN4S2/c17-11-5-1-4-8-14(11)22-9-10-23-16-20-19-15-18-12-6-2-3-7-13(12)21(15)16/h1-8H,9-10H2,(H,18,19)
InChIKeyLBKDTESFTKMKGV-UHFFFAOYSA-N
XLogP4.23
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole (CID 7160511) is 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole is Fc1ccccc1SCCSc1n[nH]c2nc3ccccc3n12.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is LBKDTESFTKMKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4S2/c17-11-5-1-4-8-14(11)22-9-10-23-16-20-19-15-18-12-6-2-3-7-13(12)21(15)16/h1-8H,9-10H2,(H,18,19).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 344.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 7160511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).