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

C20H16N4O3S — CID 66573851

IUPAC2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)CSc2nnc(C)n2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H16N4O3S/c1-12-7-9-14(10-8-12)17(25)11-28-20-22-21-13(2)23(20)24-18(26)15-5-3-4-6-16(15)19(24)27/h3-10H,11H2,1-2H3
InChIKeyITXNELYPWWLIFR-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.80
Rot. Bonds5

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

2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione (PubChem CID 66573851) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
PubChem CID66573851
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)CSc2nnc(C)n2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H16N4O3S/c1-12-7-9-14(10-8-12)17(25)11-28-20-22-21-13(2)23(20)24-18(26)15-5-3-4-6-16(15)19(24)27/h3-10H,11H2,1-2H3
InChIKeyITXNELYPWWLIFR-UHFFFAOYSA-N
XLogP2.80
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione (CID 66573851) is 2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione is Cc1ccc(C(=O)CSc2nnc(C)n2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The InChIKey is ITXNELYPWWLIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-12-7-9-14(10-8-12)17(25)11-28-20-22-21-13(2)23(20)24-18(26)15-5-3-4-6-16(15)19(24)27/h3-10H,11H2,1-2H3.
What are the key properties of 2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
2-[3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione has a molecular weight of 392.44 g/mol, XLogP of 2.80, 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-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 66573851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).