3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole

C21H23ClFN3OS — CID 17263604

IUPAC3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCc1ccccc1F
InChIInChI=1S/C21H23ClFN3OS/c1-3-26-20(9-6-12-27-19-11-10-17(22)13-15(19)2)24-25-21(26)28-14-16-7-4-5-8-18(16)23/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3
InChIKeyIUYIGAKKJGWPHO-UHFFFAOYSA-N
MW419.95 g/mol
LogP5.70
Rot. Bonds9

About 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole

3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 17263604) has the molecular formula C21H23ClFN3OS and a molecular weight of 419.95 g/mol. Its IUPAC name is 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID17263604
Molecular FormulaC21H23ClFN3OS
Molecular Weight419.95 g/mol
Exact Mass419.12
IUPAC Name3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCc1ccccc1F
InChIInChI=1S/C21H23ClFN3OS/c1-3-26-20(9-6-12-27-19-11-10-17(22)13-15(19)2)24-25-21(26)28-14-16-7-4-5-8-18(16)23/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3
InChIKeyIUYIGAKKJGWPHO-UHFFFAOYSA-N
XLogP5.70
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 55.70
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

3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17302730
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17383765
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17302431
N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17265117
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17302704
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17307681
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17302633
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17304972
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
2-[4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 938037

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 17263604) is 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCc1ccccc1F.
What is the InChIKey of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is IUYIGAKKJGWPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3OS/c1-3-26-20(9-6-12-27-19-11-10-17(22)13-15(19)2)24-25-21(26)28-14-16-7-4-5-8-18(16)23/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3.
What are the key properties of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 419.95 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17263604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).