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

C22H24ClN3OS — CID 19637370

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nnc1C(C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C22H24ClN3OS/c1-5-10-26-21(17(4)27-20-12-15(2)11-16(3)13-20)24-25-22(26)28-14-18-6-8-19(23)9-7-18/h5-9,11-13,17H,1,10,14H2,2-4H3
InChIKeyWEWPCHBUESTIAK-UHFFFAOYSA-N
MW413.97 g/mol
LogP6.17
Rot. Bonds8

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

3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19637370) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19637370
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nnc1C(C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C22H24ClN3OS/c1-5-10-26-21(17(4)27-20-12-15(2)11-16(3)13-20)24-25-22(26)28-14-18-6-8-19(23)9-7-18/h5-9,11-13,17H,1,10,14H2,2-4H3
InChIKeyWEWPCHBUESTIAK-UHFFFAOYSA-N
XLogP6.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 56.17
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

N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306278
3-[(4-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639285
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19641623
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-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639288
2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19637458
ethyl 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637464
3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640297
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43883843
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306160
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-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17306339

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (CID 19637370) is 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(Cl)cc2)nnc1C(C)Oc1cc(C)cc(C)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is WEWPCHBUESTIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-5-10-26-21(17(4)27-20-12-15(2)11-16(3)13-20)24-25-22(26)28-14-18-6-8-19(23)9-7-18/h5-9,11-13,17H,1,10,14H2,2-4H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 413.97 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19637370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).