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

C23H27FN4O3S — CID 43883711

IUPAC2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
SMILESCCC(Sc1nnc(C(C)Oc2ccc(OC)cc2)n1CC)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H27FN4O3S/c1-5-20(22(29)25-19-10-8-7-9-18(19)24)32-23-27-26-21(28(23)6-2)15(3)31-17-13-11-16(30-4)12-14-17/h7-15,20H,5-6H2,1-4H3,(H,25,29)
InChIKeyHCMMUHZOHIVLLO-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.10
Rot. Bonds10

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

2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide (PubChem CID 43883711) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
PubChem CID43883711
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
SMILESCCC(Sc1nnc(C(C)Oc2ccc(OC)cc2)n1CC)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H27FN4O3S/c1-5-20(22(29)25-19-10-8-7-9-18(19)24)32-23-27-26-21(28(23)6-2)15(3)31-17-13-11-16(30-4)12-14-17/h7-15,20H,5-6H2,1-4H3,(H,25,29)
InChIKeyHCMMUHZOHIVLLO-UHFFFAOYSA-N
XLogP5.10
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 43883593
N-(2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43883865
N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 43883660
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 78547050
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19639525
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 43884633
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870091
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19640257
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3157767
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 43883767
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306996
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 43869011

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide?
The IUPAC name of 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide (CID 43883711) is 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide.
What is the SMILES notation for 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide?
The canonical SMILES for 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide is CCC(Sc1nnc(C(C)Oc2ccc(OC)cc2)n1CC)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide?
The InChIKey is HCMMUHZOHIVLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-5-20(22(29)25-19-10-8-7-9-18(19)24)32-23-27-26-21(28(23)6-2)15(3)31-17-13-11-16(30-4)12-14-17/h7-15,20H,5-6H2,1-4H3,(H,25,29).
What are the key properties of 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide?
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide has a molecular weight of 458.56 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide is sourced from PubChem (CID 43883711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).