3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C20H18Cl2FN3OS — CID 19638397

IUPAC3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(F)c2)nnc1C(C)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H18Cl2FN3OS/c1-3-9-26-19(13(2)27-18-11-15(21)7-8-17(18)22)24-25-20(26)28-12-14-5-4-6-16(23)10-14/h3-8,10-11,13H,1,9,12H2,2H3
InChIKeyZOURRGUGJBUNPU-UHFFFAOYSA-N
MW438.36 g/mol
LogP6.34
Rot. Bonds8

About 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19638397) has the molecular formula C20H18Cl2FN3OS and a molecular weight of 438.36 g/mol. Its IUPAC name is 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19638397
Molecular FormulaC20H18Cl2FN3OS
Molecular Weight438.36 g/mol
Exact Mass437.05
IUPAC Name3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(F)c2)nnc1C(C)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H18Cl2FN3OS/c1-3-9-26-19(13(2)27-18-11-15(21)7-8-17(18)22)24-25-20(26)28-12-14-5-4-6-16(23)10-14/h3-8,10-11,13H,1,9,12H2,2H3
InChIKeyZOURRGUGJBUNPU-UHFFFAOYSA-N
XLogP6.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638399
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17306339
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43869201
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639288
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19641623
N-(3-chlorophenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638441
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19731678
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19638463
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17263662
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19638263
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 43884677

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19638397) is 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(F)c2)nnc1C(C)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is ZOURRGUGJBUNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3OS/c1-3-9-26-19(13(2)27-18-11-15(21)7-8-17(18)22)24-25-20(26)28-12-14-5-4-6-16(23)10-14/h3-8,10-11,13H,1,9,12H2,2H3.
What are the key properties of 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 438.36 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19638397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).