4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine

C20H21FN4O2S — CID 27627064

IUPAC4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESFc1ccccc1OCCSc1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C20H21FN4O2S/c21-17-8-4-5-9-18(17)27-14-15-28-20-23-22-19(24-10-12-26-13-11-24)25(20)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyABXJCUIJQBPJSA-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.41
Rot. Bonds7

About 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine

4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 27627064) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
PubChem CID27627064
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESFc1ccccc1OCCSc1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C20H21FN4O2S/c21-17-8-4-5-9-18(17)27-14-15-28-20-23-22-19(24-10-12-26-13-11-24)25(20)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyABXJCUIJQBPJSA-UHFFFAOYSA-N
XLogP3.41
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 55847327
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 40659908
4-[5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 25394509
2,2,2-trifluoroethyl N-[2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 56529176
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 2446399
4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 46691876
4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 42021078
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46669932
5-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 60613550
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 16565392

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (CID 27627064) is 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is Fc1ccccc1OCCSc1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is ABXJCUIJQBPJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-17-8-4-5-9-18(17)27-14-15-28-20-23-22-19(24-10-12-26-13-11-24)25(20)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 400.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 27627064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).