4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C23H25N5O2S2 — CID 654078

IUPAC4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H25N5O2S2/c1-2-28-22(25-26-23(28)31-17-19-8-6-18(16-24)7-9-19)20-10-12-21(13-11-20)32(29,30)27-14-4-3-5-15-27/h6-13H,2-5,14-15,17H2,1H3
InChIKeyJLIZTFPVKKSYSJ-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.30
Rot. Bonds7

About 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 654078) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID654078
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC Name4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H25N5O2S2/c1-2-28-22(25-26-23(28)31-17-19-8-6-18(16-24)7-9-19)20-10-12-21(13-11-20)32(29,30)27-14-4-3-5-15-27/h6-13H,2-5,14-15,17H2,1H3
InChIKeyJLIZTFPVKKSYSJ-UHFFFAOYSA-N
XLogP4.30
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 654078) is 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is JLIZTFPVKKSYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-2-28-22(25-26-23(28)31-17-19-8-6-18(16-24)7-9-19)20-10-12-21(13-11-20)32(29,30)27-14-4-3-5-15-27/h6-13H,2-5,14-15,17H2,1H3.
What are the key properties of 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 467.62 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 654078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).