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

C21H21Cl2N3O2S — CID 43869201

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)Oc1ccccc1OC
InChIInChI=1S/C21H21Cl2N3O2S/c1-4-11-26-20(14(2)28-19-8-6-5-7-18(19)27-3)24-25-21(26)29-13-15-9-10-16(22)17(23)12-15/h4-10,12,14H,1,11,13H2,2-3H3
InChIKeyWYADYUNNTXSSOS-UHFFFAOYSA-N
MW450.39 g/mol
LogP6.21
Rot. Bonds9

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

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 43869201) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID43869201
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)Oc1ccccc1OC
InChIInChI=1S/C21H21Cl2N3O2S/c1-4-11-26-20(14(2)28-19-8-6-5-7-18(19)27-3)24-25-21(26)29-13-15-9-10-16(22)17(23)12-15/h4-10,12,14H,1,11,13H2,2-3H3
InChIKeyWYADYUNNTXSSOS-UHFFFAOYSA-N
XLogP6.21
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635986
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638397
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 43884737
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17306339
1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43869163
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635983
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639288
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306618
N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869299
3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640297
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643809

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (CID 43869201) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)Oc1ccccc1OC.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is WYADYUNNTXSSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-4-11-26-20(14(2)28-19-8-6-5-7-18(19)27-3)24-25-21(26)29-13-15-9-10-16(22)17(23)12-15/h4-10,12,14H,1,11,13H2,2-3H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 450.39 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 43869201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).