4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

C13H14F3N3O3S — CID 1482831

IUPAC4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESCCn1c(COc2cccc(C(F)(F)F)c2)nnc1S(C)(=O)=O
InChIInChI=1S/C13H14F3N3O3S/c1-3-19-11(17-18-12(19)23(2,20)21)8-22-10-6-4-5-9(7-10)13(14,15)16/h4-7H,3,8H2,1-2H3
InChIKeyMINSBEIKISSJAX-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.30
Rot. Bonds5

About 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (PubChem CID 1482831) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
PubChem CID1482831
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESCCn1c(COc2cccc(C(F)(F)F)c2)nnc1S(C)(=O)=O
InChIInChI=1S/C13H14F3N3O3S/c1-3-19-11(17-18-12(19)23(2,20)21)8-22-10-6-4-5-9(7-10)13(14,15)16/h4-7H,3,8H2,1-2H3
InChIKeyMINSBEIKISSJAX-UHFFFAOYSA-N
XLogP2.30
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 21164336
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 3744425
ethyl 4-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21164406
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21164403
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21164389
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304249
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164391
dimethyl 5-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17304236
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164385
N-(2,4-dimethoxyphenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164398
1,5-dimethyl-2-[[3-(trifluoromethyl)phenoxy]methyl]imidazole
CID 117188379
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304256

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (CID 1482831) is 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is CCn1c(COc2cccc(C(F)(F)F)c2)nnc1S(C)(=O)=O.
What is the InChIKey of 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The InChIKey is MINSBEIKISSJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-3-19-11(17-18-12(19)23(2,20)21)8-22-10-6-4-5-9(7-10)13(14,15)16/h4-7H,3,8H2,1-2H3.
What are the key properties of 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole has a molecular weight of 349.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is sourced from PubChem (CID 1482831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).