1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine

C23H26F2N4O2S2 — CID 112806549

IUPAC1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESO=S(=O)(c1ccc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1)C(F)F
InChIInChI=1S/C23H26F2N4O2S2/c24-22(25)33(30,31)20-11-9-19(10-12-20)17-32-23-27-26-21(16-28-13-5-2-6-14-28)29(23)15-18-7-3-1-4-8-18/h1,3-4,7-12,22H,2,5-6,13-17H2
InChIKeyPOEGAWZFSUDDCJ-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.60
Rot. Bonds9

About 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine

1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 112806549) has the molecular formula C23H26F2N4O2S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID112806549
Molecular FormulaC23H26F2N4O2S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Name1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESO=S(=O)(c1ccc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1)C(F)F
InChIInChI=1S/C23H26F2N4O2S2/c24-22(25)33(30,31)20-11-9-19(10-12-20)17-32-23-27-26-21(16-28-13-5-2-6-14-28)29(23)15-18-7-3-1-4-8-18/h1,3-4,7-12,22H,2,5-6,13-17H2
InChIKeyPOEGAWZFSUDDCJ-UHFFFAOYSA-N
XLogP4.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 112802870
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
CID 56529090
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 32753162
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524423
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 33016041
8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 24594204
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859

Frequently Asked Questions

What is the IUPAC name of 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine (CID 112806549) is 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine is O=S(=O)(c1ccc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1)C(F)F.
What is the InChIKey of 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is POEGAWZFSUDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2S2/c24-22(25)33(30,31)20-11-9-19(10-12-20)17-32-23-27-26-21(16-28-13-5-2-6-14-28)29(23)15-18-7-3-1-4-8-18/h1,3-4,7-12,22H,2,5-6,13-17H2.
What are the key properties of 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 492.62 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 112806549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).