2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol

C22H26N4OS — CID 135719527

IUPAC2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(SCCN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C22H26N4OS/c27-20-12-6-5-11-19(20)21-23-24-22(26(21)17-18-9-3-1-4-10-18)28-16-15-25-13-7-2-8-14-25/h1,3-6,9-12,27H,2,7-8,13-17H2
InChIKeyGBPHAFIRDLVDJR-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.28
Rot. Bonds7

About 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol

2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 135719527) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol
PubChem CID135719527
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(SCCN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C22H26N4OS/c27-20-12-6-5-11-19(20)21-23-24-22(26(21)17-18-9-3-1-4-10-18)28-16-15-25-13-7-2-8-14-25/h1,3-6,9-12,27H,2,7-8,13-17H2
InChIKeyGBPHAFIRDLVDJR-UHFFFAOYSA-N
XLogP4.28
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1147300
3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one
CID 60586336
4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
CID 3637062
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
CID 84601804
4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
CID 18207771
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859
4-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 46678628
1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 60536255
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680194
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol (CID 135719527) is 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1nnc(SCCN2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is GBPHAFIRDLVDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c27-20-12-6-5-11-19(20)21-23-24-22(26(21)17-18-9-3-1-4-10-18)28-16-15-25-13-7-2-8-14-25/h1,3-6,9-12,27H,2,7-8,13-17H2.
What are the key properties of 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 394.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135719527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).