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

C24H21N5O2S — CID 112783975

IUPAC4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCCOc1ccc(-n2c(SCCOc3ccc(C#N)cc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H21N5O2S/c1-2-30-21-9-5-20(6-10-21)29-23(19-11-13-26-14-12-19)27-28-24(29)32-16-15-31-22-7-3-18(17-25)4-8-22/h3-14H,2,15-16H2,1H3
InChIKeyVEOUKWJJXLGSLI-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.77
Rot. Bonds9

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

4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 112783975) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID112783975
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCCOc1ccc(-n2c(SCCOc3ccc(C#N)cc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H21N5O2S/c1-2-30-21-9-5-20(6-10-21)29-23(19-11-13-26-14-12-19)27-28-24(29)32-16-15-31-22-7-3-18(17-25)4-8-22/h3-14H,2,15-16H2,1H3
InChIKeyVEOUKWJJXLGSLI-UHFFFAOYSA-N
XLogP4.77
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile with MolForge

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Related Compounds

4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571636
4-[4-(4-ethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 2193992
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78761427
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 5004145
4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 16569095
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
CID 126102353
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1005797
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 23887372

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (CID 112783975) is 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is CCOc1ccc(-n2c(SCCOc3ccc(C#N)cc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is VEOUKWJJXLGSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-2-30-21-9-5-20(6-10-21)29-23(19-11-13-26-14-12-19)27-28-24(29)32-16-15-31-22-7-3-18(17-25)4-8-22/h3-14H,2,15-16H2,1H3.
What are the key properties of 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 443.53 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 112783975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).