5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

C26H21Cl2N5O3 — CID 13078279

IUPAC5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(CNC(=O)c2ccccc2)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C26H21Cl2N5O3/c1-32(2)26(36)24-30-22(15-29-25(35)16-8-4-3-5-9-16)33(31-24)21-13-12-17(27)14-19(21)23(34)18-10-6-7-11-20(18)28/h3-14H,15H2,1-2H3,(H,29,35)
InChIKeyMKHVWTXGLWKNEF-UHFFFAOYSA-N
MW522.39 g/mol
LogP4.44
Rot. Bonds7

About 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 13078279) has the molecular formula C26H21Cl2N5O3 and a molecular weight of 522.39 g/mol. Its IUPAC name is 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
PubChem CID13078279
Molecular FormulaC26H21Cl2N5O3
Molecular Weight522.39 g/mol
Exact Mass521.10
IUPAC Name5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(CNC(=O)c2ccccc2)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C26H21Cl2N5O3/c1-32(2)26(36)24-30-22(15-29-25(35)16-8-4-3-5-9-16)33(31-24)21-13-12-17(27)14-19(21)23(34)18-10-6-7-11-20(18)28/h3-14H,15H2,1-2H3,(H,29,35)
InChIKeyMKHVWTXGLWKNEF-UHFFFAOYSA-N
XLogP4.44
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 163973088
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
CID 12831738
ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 21315215
methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate
CID 54132482
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 6455653
ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate
CID 13255879
N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325742
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573091
butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide
CID 21153641
N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325711
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylamino)-2-methyl-3H-1,2,4-triazol-5-yl]methyl]acetamide
CID 154521208
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylpropanamide
CID 15567882

Frequently Asked Questions

What is the IUPAC name of 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (CID 13078279) is 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is CN(C)C(=O)c1nc(CNC(=O)c2ccccc2)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1.
What is the InChIKey of 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is MKHVWTXGLWKNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O3/c1-32(2)26(36)24-30-22(15-29-25(35)16-8-4-3-5-9-16)33(31-24)21-13-12-17(27)14-19(21)23(34)18-10-6-7-11-20(18)28/h3-14H,15H2,1-2H3,(H,29,35).
What are the key properties of 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 522.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 13078279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).