1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

C27H20ClN5O4 — CID 163973088

IUPAC1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(CN2C(=O)c3ccccc3C2=O)n(-c2ccc(Cl)cc2C(=O)c2ccccc2)n1
InChIInChI=1S/C27H20ClN5O4/c1-31(2)27(37)24-29-22(15-32-25(35)18-10-6-7-11-19(18)26(32)36)33(30-24)21-13-12-17(28)14-20(21)23(34)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3
InChIKeySRSPVLIRMDFZHK-UHFFFAOYSA-N
MW513.94 g/mol
LogP3.65
Rot. Bonds6

About 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 163973088) has the molecular formula C27H20ClN5O4 and a molecular weight of 513.94 g/mol. Its IUPAC name is 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
PubChem CID163973088
Molecular FormulaC27H20ClN5O4
Molecular Weight513.94 g/mol
Exact Mass513.12
IUPAC Name1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(CN2C(=O)c3ccccc3C2=O)n(-c2ccc(Cl)cc2C(=O)c2ccccc2)n1
InChIInChI=1S/C27H20ClN5O4/c1-31(2)27(37)24-29-22(15-32-25(35)18-10-6-7-11-19(18)26(32)36)33(30-24)21-13-12-17(28)14-20(21)23(34)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3
InChIKeySRSPVLIRMDFZHK-UHFFFAOYSA-N
XLogP3.65
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.94
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 13078279
ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate
CID 13255879
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
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
CID 12831738
2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21498895
2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21494754
2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21496129
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 6455653
[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone
CID 13255895
2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110126
8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
CID 21413379

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (CID 163973088) is 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is CN(C)C(=O)c1nc(CN2C(=O)c3ccccc3C2=O)n(-c2ccc(Cl)cc2C(=O)c2ccccc2)n1.
What is the InChIKey of 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is SRSPVLIRMDFZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O4/c1-31(2)27(37)24-29-22(15-32-25(35)18-10-6-7-11-19(18)26(32)36)33(30-24)21-13-12-17(28)14-20(21)23(34)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3.
What are the key properties of 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 513.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 163973088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).