3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C22H19FN4S2 — CID 112785555

IUPAC3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccc(SCCSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H19FN4S2/c23-19-8-10-20(11-9-19)28-13-14-29-22-26-25-21(18-7-4-12-24-15-18)27(22)16-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2
InChIKeyROXHPKUBRRIUDR-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.41
Rot. Bonds8

About 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 112785555) has the molecular formula C22H19FN4S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID112785555
Molecular FormulaC22H19FN4S2
Molecular Weight422.55 g/mol
Exact Mass422.10
IUPAC Name3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccc(SCCSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H19FN4S2/c23-19-8-10-20(11-9-19)28-13-14-29-22-26-25-21(18-7-4-12-24-15-18)27(22)16-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2
InChIKeyROXHPKUBRRIUDR-UHFFFAOYSA-N
XLogP5.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7988797
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006451
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46669081
3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 35774140
3-[4-benzyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16571258
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 18077394
2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 30400458
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46606956
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7988850
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393740
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7442288
3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432870

Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 112785555) is 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Fc1ccc(SCCSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is ROXHPKUBRRIUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4S2/c23-19-8-10-20(11-9-19)28-13-14-29-22-26-25-21(18-7-4-12-24-15-18)27(22)16-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2.
What are the key properties of 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 422.55 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 112785555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).