2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

C25H20N4O4S — CID 4983426

IUPAC2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nnc2-c2ccccc2)cc1OC
InChIInChI=1S/C25H20N4O4S/c1-32-20-13-12-17(14-21(20)33-2)29-22(16-8-4-3-5-9-16)26-27-25(29)34-15-28-23(30)18-10-6-7-11-19(18)24(28)31/h3-14H,15H2,1-2H3
InChIKeyMFQGJUAMIHPANQ-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.30
Rot. Bonds7

About 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 4983426) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
PubChem CID4983426
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC Name2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nnc2-c2ccccc2)cc1OC
InChIInChI=1S/C25H20N4O4S/c1-32-20-13-12-17(14-21(20)33-2)29-22(16-8-4-3-5-9-16)26-27-25(29)34-15-28-23(30)18-10-6-7-11-19(18)24(28)31/h3-14H,15H2,1-2H3
InChIKeyMFQGJUAMIHPANQ-UHFFFAOYSA-N
XLogP4.30
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 7149439
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2680759
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4580241
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2606719
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089840
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 137144429
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 27318372
4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4690773
N-[(2R)-butan-2-yl]-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41100983
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7556038
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 112775507

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (CID 4983426) is 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is COc1ccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nnc2-c2ccccc2)cc1OC.
What is the InChIKey of 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is MFQGJUAMIHPANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-32-20-13-12-17(14-21(20)33-2)29-22(16-8-4-3-5-9-16)26-27-25(29)34-15-28-23(30)18-10-6-7-11-19(18)24(28)31/h3-14H,15H2,1-2H3.
What are the key properties of 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 472.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 4983426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).