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

C21H25N3O2S — CID 19637146

IUPAC3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(C(C)Oc3cc(C)cc(C)c3)n2C)c1
InChIInChI=1S/C21H25N3O2S/c1-14-9-15(2)11-19(10-14)26-16(3)20-22-23-21(24(20)4)27-13-17-7-6-8-18(12-17)25-5/h6-12,16H,13H2,1-5H3
InChIKeyYDXNNQXEPWXXSA-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.87
Rot. Bonds7

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

3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 19637146) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID19637146
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(C(C)Oc3cc(C)cc(C)c3)n2C)c1
InChIInChI=1S/C21H25N3O2S/c1-14-9-15(2)11-19(10-14)26-16(3)20-22-23-21(24(20)4)27-13-17-7-6-8-18(12-17)25-5/h6-12,16H,13H2,1-5H3
InChIKeyYDXNNQXEPWXXSA-UHFFFAOYSA-N
XLogP4.87
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.87
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-ethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638853
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17270194
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 17306698
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-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5124873
3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17307613
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19640075
3-[1-(4-ethylphenoxy)ethyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 4579896

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 19637146) is 3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is COc1cccc(CSc2nnc(C(C)Oc3cc(C)cc(C)c3)n2C)c1.
What is the InChIKey of 3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is YDXNNQXEPWXXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-9-15(2)11-19(10-14)26-16(3)20-22-23-21(24(20)4)27-13-17-7-6-8-18(12-17)25-5/h6-12,16H,13H2,1-5H3.
What are the key properties of 3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 383.52 g/mol, XLogP of 4.87, 7 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]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19637146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).