2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine

C22H20N4S — CID 46695259

IUPAC2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
SMILESc1ccc(Cc2nnc(SCCc3ccccn3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H20N4S/c1-3-9-18(10-4-1)17-21-24-25-22(26(21)20-12-5-2-6-13-20)27-16-14-19-11-7-8-15-23-19/h1-13,15H,14,16-17H2
InChIKeyVSWRVBJOWQQVTD-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.59
Rot. Bonds7

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

2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine (PubChem CID 46695259) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine.

Molecular Properties

Compound Name2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
PubChem CID46695259
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
SMILESc1ccc(Cc2nnc(SCCc3ccccn3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H20N4S/c1-3-9-18(10-4-1)17-21-24-25-22(26(21)20-12-5-2-6-13-20)27-16-14-19-11-7-8-15-23-19/h1-13,15H,14,16-17H2
InChIKeyVSWRVBJOWQQVTD-UHFFFAOYSA-N
XLogP4.59
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 42798856
3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 3115029
3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 4053779
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 41265818
3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 21013849
2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 41456966
2-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 46690946
2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145089

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
The IUPAC name of 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine (CID 46695259) is 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine.
What is the SMILES notation for 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
The canonical SMILES for 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine is c1ccc(Cc2nnc(SCCc3ccccn3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
The InChIKey is VSWRVBJOWQQVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-3-9-18(10-4-1)17-21-24-25-22(26(21)20-12-5-2-6-13-20)27-16-14-19-11-7-8-15-23-19/h1-13,15H,14,16-17H2.
What are the key properties of 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine has a molecular weight of 372.50 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine is sourced from PubChem (CID 46695259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).