2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione

C21H19FN4O2S — CID 30069982

IUPAC2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
SMILESCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nnc1-c1ccccc1F
InChIInChI=1S/C21H19FN4O2S/c1-25-18(16-10-4-5-11-17(16)22)23-24-21(25)29-13-7-6-12-26-19(27)14-8-2-3-9-15(14)20(26)28/h2-5,8-11H,6-7,12-13H2,1H3
InChIKeySFVTZHALAWJGAW-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.79
Rot. Bonds7

About 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione

2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 30069982) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
PubChem CID30069982
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
SMILESCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nnc1-c1ccccc1F
InChIInChI=1S/C21H19FN4O2S/c1-25-18(16-10-4-5-11-17(16)22)23-24-21(25)29-13-7-6-12-26-19(27)14-8-2-3-9-15(14)20(26)28/h2-5,8-11H,6-7,12-13H2,1H3
InChIKeySFVTZHALAWJGAW-UHFFFAOYSA-N
XLogP3.79
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931362
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759
3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 60523144
2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 8894336
2-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3284307
[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529378
3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112785164
2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 112781971
2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 35949916
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl benzoate
CID 7427132
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099608

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione (CID 30069982) is 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione is Cn1c(SCCCCN2C(=O)c3ccccc3C2=O)nnc1-c1ccccc1F.
What is the InChIKey of 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is SFVTZHALAWJGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-25-18(16-10-4-5-11-17(16)22)23-24-21(25)29-13-7-6-12-26-19(27)14-8-2-3-9-15(14)20(26)28/h2-5,8-11H,6-7,12-13H2,1H3.
What are the key properties of 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 30069982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).