3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

C22H26ClN3O2S — CID 19641506

IUPAC3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C22H26ClN3O2S/c1-6-26-21(16(4)28-19-10-14(2)20(23)15(3)11-19)24-25-22(26)29-13-17-8-7-9-18(12-17)27-5/h7-12,16H,6,13H2,1-5H3
InChIKeyCBJCPDDXBOGULR-UHFFFAOYSA-N
MW431.99 g/mol
LogP6.01
Rot. Bonds8

About 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19641506) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19641506
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C22H26ClN3O2S/c1-6-26-21(16(4)28-19-10-14(2)20(23)15(3)11-19)24-25-22(26)29-13-17-8-7-9-18(12-17)27-5/h7-12,16H,6,13H2,1-5H3
InChIKeyCBJCPDDXBOGULR-UHFFFAOYSA-N
XLogP6.01
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.99
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 17306230
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19641500
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19641623
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637263
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306251
3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19637146
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306160
3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635986
4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19641588
3-[1-(4-ethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638853
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 19641506) is 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(OC)c2)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is CBJCPDDXBOGULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-6-26-21(16(4)28-19-10-14(2)20(23)15(3)11-19)24-25-22(26)29-13-17-8-7-9-18(12-17)27-5/h7-12,16H,6,13H2,1-5H3.
What are the key properties of 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 431.99 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19641506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).