2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione

C28H23ClN6O5 — CID 21494754

IUPAC2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESCN(C)CCc1nnc(CN2C(=O)c3ccccc3C2=O)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H23ClN6O5/c1-32(2)13-12-24-30-31-25(16-33-27(37)20-8-3-4-9-21(20)28(33)38)34(24)23-11-10-19(35(39)40)15-22(23)26(36)17-6-5-7-18(29)14-17/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyIHBWDYDTJDVKFR-UHFFFAOYSA-N
MW558.98 g/mol
LogP3.96
Rot. Bonds9

About 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione

2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (PubChem CID 21494754) has the molecular formula C28H23ClN6O5 and a molecular weight of 558.98 g/mol. Its IUPAC name is 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
PubChem CID21494754
Molecular FormulaC28H23ClN6O5
Molecular Weight558.98 g/mol
Exact Mass558.14
IUPAC Name2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESCN(C)CCc1nnc(CN2C(=O)c3ccccc3C2=O)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H23ClN6O5/c1-32(2)13-12-24-30-31-25(16-33-27(37)20-8-3-4-9-21(20)28(33)38)34(24)23-11-10-19(35(39)40)15-22(23)26(36)17-6-5-7-18(29)14-17/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyIHBWDYDTJDVKFR-UHFFFAOYSA-N
XLogP3.96
TPSA131.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.98
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21494780
2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21498891
N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 21325704
2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21498895
1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 163973088
(2-amino-5-nitrophenyl)-(3-chlorophenyl)methanone
CID 5231026
(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450903
2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21496129
(3-chlorophenyl)-(2-fluoro-4-nitrophenyl)methanone
CID 11818322
2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
CID 17362764
(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450960
(2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone
CID 21482343

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (CID 21494754) is 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is CN(C)CCc1nnc(CN2C(=O)c3ccccc3C2=O)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is IHBWDYDTJDVKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O5/c1-32(2)13-12-24-30-31-25(16-33-27(37)20-8-3-4-9-21(20)28(33)38)34(24)23-11-10-19(35(39)40)15-22(23)26(36)17-6-5-7-18(29)14-17/h3-11,14-15H,12-13,16H2,1-2H3.
What are the key properties of 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 558.98 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 21494754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).