4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole

C21H19N3OS — CID 46410896

IUPAC4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCCOc1ccc2ccccc2c1
InChIInChI=1S/C21H19N3OS/c1-16-6-2-5-9-20(16)24-15-22-23-21(24)26-13-12-25-19-11-10-17-7-3-4-8-18(17)14-19/h2-11,14-15H,12-13H2,1H3
InChIKeyYDDNQZKTZOGRGF-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.90
Rot. Bonds6

About 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole

4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole (PubChem CID 46410896) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole
PubChem CID46410896
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCCOc1ccc2ccccc2c1
InChIInChI=1S/C21H19N3OS/c1-16-6-2-5-9-20(16)24-15-22-23-21(24)26-13-12-25-19-11-10-17-7-3-4-8-18(17)14-19/h2-11,14-15H,12-13H2,1H3
InChIKeyYDDNQZKTZOGRGF-UHFFFAOYSA-N
XLogP4.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 84603816
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778095
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778089
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 84603812
2-methyl-1-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
CID 71917032
4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41424645
3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
CID 38895633
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 7871725
1-(3,4-dimethylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27270285
1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 112778093

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole (CID 46410896) is 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole is Cc1ccccc1-n1cnnc1SCCOc1ccc2ccccc2c1.
What is the InChIKey of 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole?
The InChIKey is YDDNQZKTZOGRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-16-6-2-5-9-20(16)24-15-22-23-21(24)26-13-12-25-19-11-10-17-7-3-4-8-18(17)14-19/h2-11,14-15H,12-13H2,1H3.
What are the key properties of 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole?
4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole has a molecular weight of 361.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 46410896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).