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

C22H20N4OS — CID 7988797

IUPAC3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(Cn2c(SCCOc3ccccc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C22H20N4OS/c1-3-8-18(9-4-1)17-26-21(19-10-7-13-23-16-19)24-25-22(26)28-15-14-27-20-11-5-2-6-12-20/h1-13,16H,14-15,17H2
InChIKeyUPRUCEJJEAGGCX-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.56
Rot. Bonds8

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

3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 7988797) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID7988797
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(Cn2c(SCCOc3ccccc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C22H20N4OS/c1-3-8-18(9-4-1)17-26-21(19-10-7-13-23-16-19)24-25-22(26)28-15-14-27-20-11-5-2-6-12-20/h1-13,16H,14-15,17H2
InChIKeyUPRUCEJJEAGGCX-UHFFFAOYSA-N
XLogP4.56
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.56
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-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112785555
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
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 18077394
3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 78764594
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
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
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 5157782
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7988850
1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol
CID 85456371

Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 7988797) is 3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is c1ccc(Cn2c(SCCOc3ccccc3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is UPRUCEJJEAGGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-3-8-18(9-4-1)17-26-21(19-10-7-13-23-16-19)24-25-22(26)28-15-14-27-20-11-5-2-6-12-20/h1-13,16H,14-15,17H2.
What are the key properties of 3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 388.50 g/mol, XLogP of 4.56, 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-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 7988797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).