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

C23H19N5OS — CID 60516534

IUPAC3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCc1ccccc1-n1c(SCCOc2cccc(C#N)c2)nnc1-c1cccnc1
InChIInChI=1S/C23H19N5OS/c1-17-6-2-3-10-21(17)28-22(19-8-5-11-25-16-19)26-27-23(28)30-13-12-29-20-9-4-7-18(14-20)15-24/h2-11,14,16H,12-13H2,1H3
InChIKeyMPGAFYSAIWBZEU-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.68
Rot. Bonds7

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

3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 60516534) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID60516534
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCc1ccccc1-n1c(SCCOc2cccc(C#N)c2)nnc1-c1cccnc1
InChIInChI=1S/C23H19N5OS/c1-17-6-2-3-10-21(17)28-22(19-8-5-11-25-16-19)26-27-23(28)30-13-12-29-20-9-4-7-18(14-20)15-24/h2-11,14,16H,12-13H2,1H3
InChIKeyMPGAFYSAIWBZEU-UHFFFAOYSA-N
XLogP4.68
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60515030
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
6-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133432753
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
3-[5-(2-ethoxyethylsulfanyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2452203
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534061
3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60517773
3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 78901135
3-methyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18147404
3-[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 55384332
3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7988797

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (CID 60516534) is 3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is Cc1ccccc1-n1c(SCCOc2cccc(C#N)c2)nnc1-c1cccnc1.
What is the InChIKey of 3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is MPGAFYSAIWBZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-17-6-2-3-10-21(17)28-22(19-8-5-11-25-16-19)26-27-23(28)30-13-12-29-20-9-4-7-18(14-20)15-24/h2-11,14,16H,12-13H2,1H3.
What are the key properties of 3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 413.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 60516534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).