2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone

C24H28FN3O3S — CID 43868006

IUPAC2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone
SMILESCOc1cc(C)c(C(=O)CSc2nnc(C(C)Oc3ccccc3F)n2C(C)C)cc1C
InChIInChI=1S/C24H28FN3O3S/c1-14(2)28-23(17(5)31-21-10-8-7-9-19(21)25)26-27-24(28)32-13-20(29)18-11-16(4)22(30-6)12-15(18)3/h7-12,14,17H,13H2,1-6H3
InChIKeyJAFOXKJNULBRID-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.74
Rot. Bonds9

About 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone (PubChem CID 43868006) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone
PubChem CID43868006
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone
SMILESCOc1cc(C)c(C(=O)CSc2nnc(C(C)Oc3ccccc3F)n2C(C)C)cc1C
InChIInChI=1S/C24H28FN3O3S/c1-14(2)28-23(17(5)31-21-10-8-7-9-19(21)25)26-27-24(28)32-13-20(29)18-11-16(4)22(30-6)12-15(18)3/h7-12,14,17H,13H2,1-6H3
InChIKeyJAFOXKJNULBRID-UHFFFAOYSA-N
XLogP5.74
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 43867824
1-(4-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43869738
N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868124
1-(4-methoxy-2,5-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43883580
N-(4-acetamidophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868054
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868154
N-(2,5-difluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869800
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 43883698
N-(2,6-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869745
N-(2,5-dichlorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868113
1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43866880
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867980

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone?
The IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone (CID 43868006) is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone is COc1cc(C)c(C(=O)CSc2nnc(C(C)Oc3ccccc3F)n2C(C)C)cc1C.
What is the InChIKey of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone?
The InChIKey is JAFOXKJNULBRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-14(2)28-23(17(5)31-21-10-8-7-9-19(21)25)26-27-24(28)32-13-20(29)18-11-16(4)22(30-6)12-15(18)3/h7-12,14,17H,13H2,1-6H3.
What are the key properties of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone?
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone has a molecular weight of 457.57 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 43868006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).