1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one

C27H20F2N4O2S — CID 6493724

IUPAC1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C27H20F2N4O2S/c28-20-9-3-18(4-10-20)25-26(19-5-11-21(29)12-6-19)31-32-27(30-25)36-16-23(34)17-7-13-22(14-8-17)33-15-1-2-24(33)35/h3-14H,1-2,15-16H2
InChIKeyZFRGFUXTSORMPI-UHFFFAOYSA-N
MW502.55 g/mol
LogP5.59
Rot. Bonds7

About 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one

1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one (PubChem CID 6493724) has the molecular formula C27H20F2N4O2S and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
PubChem CID6493724
Molecular FormulaC27H20F2N4O2S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Name1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C27H20F2N4O2S/c28-20-9-3-18(4-10-20)25-26(19-5-11-21(29)12-6-19)31-32-27(30-25)36-16-23(34)17-7-13-22(14-8-17)33-15-1-2-24(33)35/h3-14H,1-2,15-16H2
InChIKeyZFRGFUXTSORMPI-UHFFFAOYSA-N
XLogP5.59
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8752671
1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one
CID 27139734
1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6411600
1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8844789
N-[4-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanylphenyl]acetamide
CID 8881981
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 8950271
1-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8841173
1-[4-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8975056
2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 6492462
1-[4-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 55404466
2-(4-fluorophenyl)sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8747158
1-[4-(3-methylbutanoyl)phenyl]pyrrolidin-2-one
CID 43161134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one (CID 6493724) is 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one is O=C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
The InChIKey is ZFRGFUXTSORMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2S/c28-20-9-3-18(4-10-20)25-26(19-5-11-21(29)12-6-19)31-32-27(30-25)36-16-23(34)17-7-13-22(14-8-17)33-15-1-2-24(33)35/h3-14H,1-2,15-16H2.
What are the key properties of 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one has a molecular weight of 502.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 6493724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).