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

C17H12N4O2 — CID 168516879

IUPAC2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccc(-n2cnnc2)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N4O2/c1-11-6-7-12(20-9-18-19-10-20)8-15(11)21-16(22)13-4-2-3-5-14(13)17(21)23/h2-10H,1H3
InChIKeyLQVCADIPFDQRRG-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.38
Rot. Bonds2

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

2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione (PubChem CID 168516879) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione
PubChem CID168516879
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccc(-n2cnnc2)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N4O2/c1-11-6-7-12(20-9-18-19-10-20)8-15(11)21-16(22)13-4-2-3-5-14(13)17(21)23/h2-10H,1H3
InChIKeyLQVCADIPFDQRRG-UHFFFAOYSA-N
XLogP2.38
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione
CID 167346877
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
3-(1,3-dioxoisoindol-2-yl)-N,4-dimethylbenzamide
CID 168516556
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile
CID 168518990
2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518087
6,13-bis(2,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1035548
2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione
CID 168517245
N-[5-(1,3-dioxoisoindol-2-yl)-2-methylphenyl]methanesulfonamide
CID 110352312
3-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(2-methylpropyl)benzamide
CID 17359363
2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 50966942
2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 4806074

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione (CID 168516879) is 2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione is Cc1ccc(-n2cnnc2)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione?
The InChIKey is LQVCADIPFDQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-11-6-7-12(20-9-18-19-10-20)8-15(11)21-16(22)13-4-2-3-5-14(13)17(21)23/h2-10H,1H3.
What are the key properties of 2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione?
2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione has a molecular weight of 304.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).