2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione

C19H14N4O3S — CID 66573913

IUPAC2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESCc1nnc(SCC(=O)c2ccccc2)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N4O3S/c1-12-20-21-19(27-11-16(24)13-7-3-2-4-8-13)22(12)23-17(25)14-9-5-6-10-15(14)18(23)26/h2-10H,11H2,1H3
InChIKeyUNBBVVPXQRTROH-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.49
Rot. Bonds5

About 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione

2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (PubChem CID 66573913) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
PubChem CID66573913
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESCc1nnc(SCC(=O)c2ccccc2)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N4O3S/c1-12-20-21-19(27-11-16(24)13-7-3-2-4-8-13)22(12)23-17(25)14-9-5-6-10-15(14)18(23)26/h2-10H,11H2,1H3
InChIKeyUNBBVVPXQRTROH-UHFFFAOYSA-N
XLogP2.49
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)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

2-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 1397542
2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4826694
2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione
CID 7877353
2-(3-Benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573848
Ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 66573849
2-[3-[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
CID 66573850
2-[3-Methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
CID 66573851
2-(3-Methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573914
2-(3-Methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573915
2-[3-[(2-Chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
CID 66573916
2-(3-Ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573917
2-(3-Ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573918

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (CID 66573913) is 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is Cc1nnc(SCC(=O)c2ccccc2)n1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The InChIKey is UNBBVVPXQRTROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-12-20-21-19(27-11-16(24)13-7-3-2-4-8-13)22(12)23-17(25)14-9-5-6-10-15(14)18(23)26/h2-10H,11H2,1H3.
What are the key properties of 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione has a molecular weight of 378.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 66573913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).