2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide

C21H19N5O3S — CID 108756481

IUPAC2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCSc1n[nH]c(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)n1
InChIInChI=1S/C21H19N5O3S/c1-4-30-21-23-20(24-25-21)22-17(27)13-8-9-14-15(10-13)19(29)26(18(14)28)16-7-5-6-11(2)12(16)3/h5-10H,4H2,1-3H3,(H2,22,23,24,25,27)
InChIKeyOMRAVHTXJMJQKT-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.59
Rot. Bonds5

About 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide

2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108756481) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID108756481
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCSc1n[nH]c(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)n1
InChIInChI=1S/C21H19N5O3S/c1-4-30-21-23-20(24-25-21)22-17(27)13-8-9-14-15(10-13)19(29)26(18(14)28)16-7-5-6-11(2)12(16)3/h5-10H,4H2,1-3H3,(H2,22,23,24,25,27)
InChIKeyOMRAVHTXJMJQKT-UHFFFAOYSA-N
XLogP3.59
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethylphenyl)-N-[2-(4-methylanilino)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108767308
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenoxybenzamide
CID 108733022
N-(4-hydroxyphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1364800
N-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7961430
2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 28924798
2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760669
N-tert-butyl-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 4793298
2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108768461
2-(2-methylphenyl)-N-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 9488931
N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-2-methylbenzamide
CID 3536498
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 108733030
N-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7900395

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide (CID 108756481) is 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide is CCSc1n[nH]c(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)n1.
What is the InChIKey of 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is OMRAVHTXJMJQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-4-30-21-23-20(24-25-21)22-17(27)13-8-9-14-15(10-13)19(29)26(18(14)28)16-7-5-6-11(2)12(16)3/h5-10H,4H2,1-3H3,(H2,22,23,24,25,27).
What are the key properties of 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide?
2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108756481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).