2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C22H21FN4OS — CID 16620264

IUPAC2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)c1ccccc1)N1CCCC1
InChIInChI=1S/C22H21FN4OS/c23-18-11-8-16(9-12-18)10-13-19-24-22(26-25-19)29-20(17-6-2-1-3-7-17)21(28)27-14-4-5-15-27/h1-3,6-13,20H,4-5,14-15H2,(H,24,25,26)/b13-10+
InChIKeyWQMGVSYSRRYDMY-JLHYYAGUSA-N
MW408.50 g/mol
LogP4.57
Rot. Bonds6

About 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 16620264) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID16620264
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)c1ccccc1)N1CCCC1
InChIInChI=1S/C22H21FN4OS/c23-18-11-8-16(9-12-18)10-13-19-24-22(26-25-19)29-20(17-6-2-1-3-7-17)21(28)27-14-4-5-15-27/h1-3,6-13,20H,4-5,14-15H2,(H,24,25,26)/b13-10+
InChIKeyWQMGVSYSRRYDMY-JLHYYAGUSA-N
XLogP4.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 16620264) is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is O=C(C(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)c1ccccc1)N1CCCC1.
What is the InChIKey of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is WQMGVSYSRRYDMY-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H21FN4OS/c23-18-11-8-16(9-12-18)10-13-19-24-22(26-25-19)29-20(17-6-2-1-3-7-17)21(28)27-14-4-5-15-27/h1-3,6-13,20H,4-5,14-15H2,(H,24,25,26)/b13-10+.
What are the key properties of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 408.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 16620264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).