2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione

C26H24N4O4S — CID 2984470

IUPAC2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(-c2nnc(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)n2C)cc1OC
InChIInChI=1S/C26H24N4O4S/c1-29-23(17-11-12-20(33-2)21(15-17)34-3)27-28-26(29)35-14-6-13-30-24(31)18-9-4-7-16-8-5-10-19(22(16)18)25(30)32/h4-5,7-12,15H,6,13-14H2,1-3H3
InChIKeyQFMDRZLOKJBNSF-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.43
Rot. Bonds8

About 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione

2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2984470) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2984470
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(-c2nnc(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)n2C)cc1OC
InChIInChI=1S/C26H24N4O4S/c1-29-23(17-11-12-20(33-2)21(15-17)34-3)27-28-26(29)35-14-6-13-30-24(31)18-9-4-7-16-8-5-10-19(22(16)18)25(30)32/h4-5,7-12,15H,6,13-14H2,1-3H3
InChIKeyQFMDRZLOKJBNSF-UHFFFAOYSA-N
XLogP4.43
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1257445
2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 137222006
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 112781971
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 91757406
2-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5206617
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135517989
3-(3,4-dimethoxyphenyl)-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730880
3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010111
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione (CID 2984470) is 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione is COc1ccc(-c2nnc(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)n2C)cc1OC.
What is the InChIKey of 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is QFMDRZLOKJBNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-29-23(17-11-12-20(33-2)21(15-17)34-3)27-28-26(29)35-14-6-13-30-24(31)18-9-4-7-16-8-5-10-19(22(16)18)25(30)32/h4-5,7-12,15H,6,13-14H2,1-3H3.
What are the key properties of 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione?
2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 488.57 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2984470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).