4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole

C18H18FN3OS — CID 78764016

IUPAC4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCCOc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H18FN3OS/c1-14-20-21-18(22(14)13-15-5-3-2-4-6-15)24-12-11-23-17-9-7-16(19)8-10-17/h2-10H,11-13H2,1H3
InChIKeyXJGFDYYLEDJTLQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.95
Rot. Bonds7

About 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole

4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 78764016) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID78764016
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCCOc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H18FN3OS/c1-14-20-21-18(22(14)13-15-5-3-2-4-6-15)24-12-11-23-17-9-7-16(19)8-10-17/h2-10H,11-13H2,1H3
InChIKeyXJGFDYYLEDJTLQ-UHFFFAOYSA-N
XLogP3.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-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-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 112785571
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
CID 2476885
2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537539
4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 5157782
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
4-(4-fluorophenyl)-3-methyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126096843
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7988797
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 4053779
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764261

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole (CID 78764016) is 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole is Cc1nnc(SCCOc2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is XJGFDYYLEDJTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-14-20-21-18(22(14)13-15-5-3-2-4-6-15)24-12-11-23-17-9-7-16(19)8-10-17/h2-10H,11-13H2,1H3.
What are the key properties of 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 343.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 78764016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).