3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

C23H25N5O2S — CID 60517773

IUPAC3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCOc1ccccc1-n1c(SCCOc2cccc(C#N)c2)nnc1N1CCCCC1
InChIInChI=1S/C23H25N5O2S/c1-29-21-11-4-3-10-20(21)28-22(27-12-5-2-6-13-27)25-26-23(28)31-15-14-30-19-9-7-8-18(16-19)17-24/h3-4,7-11,16H,2,5-6,12-15H2,1H3
InChIKeySBNYPHNOGRXPHW-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.31
Rot. Bonds8

About 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 60517773) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID60517773
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCOc1ccccc1-n1c(SCCOc2cccc(C#N)c2)nnc1N1CCCCC1
InChIInChI=1S/C23H25N5O2S/c1-29-21-11-4-3-10-20(21)28-22(27-12-5-2-6-13-27)25-26-23(28)31-15-14-30-19-9-7-8-18(16-19)17-24/h3-4,7-11,16H,2,5-6,12-15H2,1H3
InChIKeySBNYPHNOGRXPHW-UHFFFAOYSA-N
XLogP4.31
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile 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-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine
CID 24579760
4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 39967379
3-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 17432088
3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516534
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 42890949
3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60515030
2-[1-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 55833451
N-(2,3-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27763015
N-(2,6-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43015367
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 46826193
3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile
CID 60515102
3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516481

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (CID 60517773) is 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is COc1ccccc1-n1c(SCCOc2cccc(C#N)c2)nnc1N1CCCCC1.
What is the InChIKey of 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is SBNYPHNOGRXPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-29-21-11-4-3-10-20(21)28-22(27-12-5-2-6-13-27)25-26-23(28)31-15-14-30-19-9-7-8-18(16-19)17-24/h3-4,7-11,16H,2,5-6,12-15H2,1H3.
What are the key properties of 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 435.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 60517773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).