3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

C17H16FN3OS — CID 112778089

IUPAC3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCCOc1ccc(F)cc1
InChIInChI=1S/C17H16FN3OS/c1-13-4-2-3-5-16(13)21-12-19-20-17(21)23-11-10-22-15-8-6-14(18)7-9-15/h2-9,12H,10-11H2,1H3
InChIKeyRHFRLQMHYMZHAJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.89
Rot. Bonds6

About 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 112778089) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID112778089
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCCOc1ccc(F)cc1
InChIInChI=1S/C17H16FN3OS/c1-13-4-2-3-5-16(13)21-12-19-20-17(21)23-11-10-22-15-8-6-14(18)7-9-15/h2-9,12H,10-11H2,1H3
InChIKeyRHFRLQMHYMZHAJ-UHFFFAOYSA-N
XLogP3.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole 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

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
4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole
CID 46410896
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158236
4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 78764016
3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
CID 38895633
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 7871725
1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31197610
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (CID 112778089) is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1cnnc1SCCOc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is RHFRLQMHYMZHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-13-4-2-3-5-16(13)21-12-19-20-17(21)23-11-10-22-15-8-6-14(18)7-9-15/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 329.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 112778089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).