4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine

C22H20N4OS — CID 16569095

IUPAC4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILESCc1cccc(OCCSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H20N4OS/c1-17-6-5-9-20(16-17)27-14-15-28-22-25-24-21(18-10-12-23-13-11-18)26(22)19-7-3-2-4-8-19/h2-13,16H,14-15H2,1H3
InChIKeyRUDLNSZKCLCPRE-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.81
Rot. Bonds7

About 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine

4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 16569095) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
PubChem CID16569095
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILESCc1cccc(OCCSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H20N4OS/c1-17-6-5-9-20(16-17)27-14-15-28-22-25-24-21(18-10-12-23-13-11-18)26(22)19-7-3-2-4-8-19/h2-13,16H,14-15H2,1H3
InChIKeyRUDLNSZKCLCPRE-UHFFFAOYSA-N
XLogP4.81
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126108953
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
1-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2426640
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 2446399
4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 112783975

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine (CID 16569095) is 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine is Cc1cccc(OCCSc2nnc(-c3ccncc3)n2-c2ccccc2)c1.
What is the InChIKey of 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is RUDLNSZKCLCPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-17-6-5-9-20(16-17)27-14-15-28-22-25-24-21(18-10-12-23-13-11-18)26(22)19-7-3-2-4-8-19/h2-13,16H,14-15H2,1H3.
What are the key properties of 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 388.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 16569095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).