2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide

C22H24F2N4O2S — CID 43868093

IUPAC2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCC(Sc1nnc(C(C)Oc2ccccc2F)n1C(C)C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H24F2N4O2S/c1-13(2)28-20(14(3)30-19-11-6-5-10-18(19)24)26-27-22(28)31-15(4)21(29)25-17-9-7-8-16(23)12-17/h5-15H,1-4H3,(H,25,29)
InChIKeyVRJPCNMDCAKGPA-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.40
Rot. Bonds8

About 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide (PubChem CID 43868093) has the molecular formula C22H24F2N4O2S and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
PubChem CID43868093
Molecular FormulaC22H24F2N4O2S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC Name2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCC(Sc1nnc(C(C)Oc2ccccc2F)n1C(C)C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H24F2N4O2S/c1-13(2)28-20(14(3)30-19-11-6-5-10-18(19)24)26-27-22(28)31-15(4)21(29)25-17-9-7-8-16(23)12-17/h5-15H,1-4H3,(H,25,29)
InChIKeyVRJPCNMDCAKGPA-UHFFFAOYSA-N
XLogP5.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43868024
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43869799
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 43867527
N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867651
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 43867879
N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884320
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
N-(4-acetamidophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868054
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43883489
4-[2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43867808
N-(3-acetamidophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884518
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 8975115

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]-N-(3-fluorophenyl)propanamide?
The IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide (CID 43868093) is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide is CC(Sc1nnc(C(C)Oc2ccccc2F)n1C(C)C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
The InChIKey is VRJPCNMDCAKGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2S/c1-13(2)28-20(14(3)30-19-11-6-5-10-18(19)24)26-27-22(28)31-15(4)21(29)25-17-9-7-8-16(23)12-17/h5-15H,1-4H3,(H,25,29).
What are the key properties of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide has a molecular weight of 446.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 43868093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).