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

C23H24N4O2S — CID 112781971

IUPAC2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
SMILESCCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H24N4O2S/c1-3-26-20(17-10-8-9-16(2)15-17)24-25-23(26)30-14-7-6-13-27-21(28)18-11-4-5-12-19(18)22(27)29/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3
InChIKeyKGEGCZMRKWCCPD-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.44
Rot. Bonds8

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

2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 112781971) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
PubChem CID112781971
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
SMILESCCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H24N4O2S/c1-3-26-20(17-10-8-9-16(2)15-17)24-25-23(26)30-14-7-6-13-27-21(28)18-11-4-5-12-19(18)22(27)29/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3
InChIKeyKGEGCZMRKWCCPD-UHFFFAOYSA-N
XLogP4.44
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.44
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-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 78883274
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 78853922
2-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5206617
N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 78819700
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46691012
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetic acid
CID 40917533
2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
CID 2984470
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione (CID 112781971) is 2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione is CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nnc1-c1cccc(C)c1.
What is the InChIKey of 2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is KGEGCZMRKWCCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-26-20(17-10-8-9-16(2)15-17)24-25-23(26)30-14-7-6-13-27-21(28)18-11-4-5-12-19(18)22(27)29/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3.
What are the key properties of 2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 420.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 112781971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).