phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate

C21H24N4O3S2 — CID 27778826

IUPACphenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate
SMILESO=S(=O)(CCSc1nnc(N2CCCCC2)n1-c1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H24N4O3S2/c26-30(27,28-19-12-6-2-7-13-19)17-16-29-21-23-22-20(24-14-8-3-9-15-24)25(21)18-10-4-1-5-11-18/h1-2,4-7,10-13H,3,8-9,14-17H2
InChIKeyURLFGCZTCDWLQY-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.76
Rot. Bonds8

About phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate

phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate (PubChem CID 27778826) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate
PubChem CID27778826
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Namephenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate
SMILESO=S(=O)(CCSc1nnc(N2CCCCC2)n1-c1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H24N4O3S2/c26-30(27,28-19-12-6-2-7-13-19)17-16-29-21-23-22-20(24-14-8-3-9-15-24)25(21)18-10-4-1-5-11-18/h1-2,4-7,10-13H,3,8-9,14-17H2
InChIKeyURLFGCZTCDWLQY-UHFFFAOYSA-N
XLogP3.76
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate with MolForge

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Related Compounds

N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51210182
N-tert-butyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445320
1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 78814475
N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728
4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 42021078
N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24500102
(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 17415228
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 24500131
3-methyl-5-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17487735
1-[3-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 24500099
1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 16565392

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate?
The IUPAC name of phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate (CID 27778826) is phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate?
The canonical SMILES for phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate is O=S(=O)(CCSc1nnc(N2CCCCC2)n1-c1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate?
The InChIKey is URLFGCZTCDWLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c26-30(27,28-19-12-6-2-7-13-19)17-16-29-21-23-22-20(24-14-8-3-9-15-24)25(21)18-10-4-1-5-11-18/h1-2,4-7,10-13H,3,8-9,14-17H2.
What are the key properties of phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate?
phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate has a molecular weight of 444.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate is sourced from PubChem (CID 27778826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).