4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine

C22H25FN4OS — CID 60601853

IUPAC4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESFc1ccc(-c2nnc(SCCc3ccccc3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C22H25FN4OS/c23-20-8-6-19(7-9-20)21-24-25-22(29-17-10-18-4-2-1-3-5-18)27(21)12-11-26-13-15-28-16-14-26/h1-9H,10-17H2
InChIKeyJPWCJZBWEUZBEG-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.75
Rot. Bonds8

About 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine

4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine (PubChem CID 60601853) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
PubChem CID60601853
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESFc1ccc(-c2nnc(SCCc3ccccc3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C22H25FN4OS/c23-20-8-6-19(7-9-20)21-24-25-22(29-17-10-18-4-2-1-3-5-18)27(21)12-11-26-13-15-28-16-14-26/h1-9H,10-17H2
InChIKeyJPWCJZBWEUZBEG-UHFFFAOYSA-N
XLogP3.75
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]ethyl]morpholine
CID 8906278
3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55856467
4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 55861575
N-ethyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78811891
N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8906303
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51209945
4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 26337294
6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
CID 133391985
N-[2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 55393375
4-[2-[3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 60601929
N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826292
4-[2-[3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 55590149

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine (CID 60601853) is 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine is Fc1ccc(-c2nnc(SCCc3ccccc3)n2CCN2CCOCC2)cc1.
What is the InChIKey of 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
The InChIKey is JPWCJZBWEUZBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c23-20-8-6-19(7-9-20)21-24-25-22(29-17-10-18-4-2-1-3-5-18)27(21)12-11-26-13-15-28-16-14-26/h1-9H,10-17H2.
What are the key properties of 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine has a molecular weight of 412.53 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine is sourced from PubChem (CID 60601853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).