2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C20H18F2N4OS — CID 2588962

IUPAC2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)N1CCCC1
InChIInChI=1S/C20H18F2N4OS/c21-15-8-9-17(16(22)12-15)26-19(14-6-2-1-3-7-14)23-24-20(26)28-13-18(27)25-10-4-5-11-25/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyFXCFJLRSFRQBNH-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.93
Rot. Bonds5

About 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2588962) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2588962
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)N1CCCC1
InChIInChI=1S/C20H18F2N4OS/c21-15-8-9-17(16(22)12-15)26-19(14-6-2-1-3-7-14)23-24-20(26)28-13-18(27)25-10-4-5-11-25/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyFXCFJLRSFRQBNH-UHFFFAOYSA-N
XLogP3.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone 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

ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 3400231
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3913682
1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2418926
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2703862
N-(tert-butylcarbamoyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2420013
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 5036705
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2161843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2588962) is 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)N1CCCC1.
What is the InChIKey of 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is FXCFJLRSFRQBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c21-15-8-9-17(16(22)12-15)26-19(14-6-2-1-3-7-14)23-24-20(26)28-13-18(27)25-10-4-5-11-25/h1-3,6-9,12H,4-5,10-11,13H2.
What are the key properties of 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 400.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2588962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).