2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C21H22FN3O3S — CID 43868984

IUPAC2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(F)cc2)nnc1C(C)Oc1ccccc1OC
InChIInChI=1S/C21H22FN3O3S/c1-4-25-20(14(2)28-19-8-6-5-7-18(19)27-3)23-24-21(25)29-13-17(26)15-9-11-16(22)12-10-15/h5-12,14H,4,13H2,1-3H3
InChIKeyOLFQYLQGGNJYHR-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.56
Rot. Bonds9

About 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 43868984) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID43868984
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(F)cc2)nnc1C(C)Oc1ccccc1OC
InChIInChI=1S/C21H22FN3O3S/c1-4-25-20(14(2)28-19-8-6-5-7-18(19)27-3)23-24-21(25)29-13-17(26)15-9-11-16(22)12-10-15/h5-12,14H,4,13H2,1-3H3
InChIKeyOLFQYLQGGNJYHR-UHFFFAOYSA-N
XLogP4.56
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 43869119
1-(4-bromophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884578
N-[(1S)-1-[4-ethyl-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 39819164
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 43869104
N-(3,4-difluorophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869024
1-(4-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43869738
N-(2-bromophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868962
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869082
2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6466069
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1178615
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43869033
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 43868256

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 43868984) is 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is CCn1c(SCC(=O)c2ccc(F)cc2)nnc1C(C)Oc1ccccc1OC.
What is the InChIKey of 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is OLFQYLQGGNJYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-4-25-20(14(2)28-19-8-6-5-7-18(19)27-3)23-24-21(25)29-13-17(26)15-9-11-16(22)12-10-15/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 415.49 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 43868984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).