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

C22H22N4O2S — CID 8894336

IUPAC2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESCn1c(Cc2ccccc2)nnc1SCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N4O2S/c1-25-19(15-16-9-3-2-4-10-16)23-24-22(25)29-14-8-7-13-26-20(27)17-11-5-6-12-18(17)21(26)28/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeyOSHYUZUQGDDCMU-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.57
Rot. Bonds8

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

2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 8894336) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
PubChem CID8894336
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESCn1c(Cc2ccccc2)nnc1SCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N4O2S/c1-25-19(15-16-9-3-2-4-10-16)23-24-22(25)29-14-8-7-13-26-20(27)17-11-5-6-12-18(17)21(26)28/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeyOSHYUZUQGDDCMU-UHFFFAOYSA-N
XLogP3.57
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.57
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-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 1206532
2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 35949916
2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 112781971
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione
CID 19429377
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione
CID 16535844
2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
CID 16535355
2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 16515572
2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione
CID 16601770

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione (CID 8894336) is 2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione is Cn1c(Cc2ccccc2)nnc1SCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is OSHYUZUQGDDCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-25-19(15-16-9-3-2-4-10-16)23-24-22(25)29-14-8-7-13-26-20(27)17-11-5-6-12-18(17)21(26)28/h2-6,9-12H,7-8,13-15H2,1H3.
What are the key properties of 2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 406.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 8894336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).