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

C22H27N3O2S — CID 17306230

IUPAC3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1C(C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C22H27N3O2S/c1-6-25-21(17(4)27-20-11-15(2)10-16(3)12-20)23-24-22(25)28-14-18-8-7-9-19(13-18)26-5/h7-13,17H,6,14H2,1-5H3
InChIKeyJHMSNPYQVJPPBB-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.36
Rot. Bonds8

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

3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 17306230) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID17306230
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1C(C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C22H27N3O2S/c1-6-25-21(17(4)27-20-11-15(2)10-16(3)12-20)23-24-22(25)28-14-18-8-7-9-19(13-18)26-5/h7-13,17H,6,14H2,1-5H3
InChIKeyJHMSNPYQVJPPBB-UHFFFAOYSA-N
XLogP5.36
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19641506
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
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19637323
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazole
CID 19636213
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
3-[1-(4-ethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638853
2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263728
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole
CID 19639054
3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635986
3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640297

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 17306230) is 3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(OC)c2)nnc1C(C)Oc1cc(C)cc(C)c1.
What is the InChIKey of 3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is JHMSNPYQVJPPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-6-25-21(17(4)27-20-11-15(2)10-16(3)12-20)23-24-22(25)28-14-18-8-7-9-19(13-18)26-5/h7-13,17H,6,14H2,1-5H3.
What are the key properties of 3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 397.54 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17306230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).