3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione

C20H18FN5O2S — CID 35359309

IUPAC3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
SMILESCc1ccc(-n2c(SCCN3C(=O)CNC3=O)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C20H18FN5O2S/c1-13-6-8-14(9-7-13)26-18(15-4-2-3-5-16(15)21)23-24-20(26)29-11-10-25-17(27)12-22-19(25)28/h2-9H,10-12H2,1H3,(H,22,28)
InChIKeyBYHGRDGFTHNAGK-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.03
Rot. Bonds6

About 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione

3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione (PubChem CID 35359309) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
PubChem CID35359309
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
SMILESCc1ccc(-n2c(SCCN3C(=O)CNC3=O)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C20H18FN5O2S/c1-13-6-8-14(9-7-13)26-18(15-4-2-3-5-16(15)21)23-24-20(26)29-11-10-25-17(27)12-22-19(25)28/h2-9H,10-12H2,1H3,(H,22,28)
InChIKeyBYHGRDGFTHNAGK-UHFFFAOYSA-N
XLogP3.03
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 60523144
3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55996229
3-[3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55997125
3-[2-[5-(4-methylphenyl)-1-phenylimidazol-2-yl]sulfanylethyl]imidazolidine-2,4-dione
CID 38969761
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
CID 56528995
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778
N-(dicyclopropylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31029311
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696301
2-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3284307
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55410403

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione (CID 35359309) is 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione is Cc1ccc(-n2c(SCCN3C(=O)CNC3=O)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione?
The InChIKey is BYHGRDGFTHNAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-13-6-8-14(9-7-13)26-18(15-4-2-3-5-16(15)21)23-24-20(26)29-11-10-25-17(27)12-22-19(25)28/h2-9H,10-12H2,1H3,(H,22,28).
What are the key properties of 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione?
3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione has a molecular weight of 411.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 35359309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).