ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate

C19H15Cl2N3O3 — CID 13255879

IUPACethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CCl)n(-c2ccc(Cl)cc2C(=O)c2ccccc2)n1
InChIInChI=1S/C19H15Cl2N3O3/c1-2-27-19(26)18-22-16(11-20)24(23-18)15-9-8-13(21)10-14(15)17(25)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyMJAXYZXQWWPJTF-UHFFFAOYSA-N
MW404.25 g/mol
LogP4.07
Rot. Bonds6

About ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate

ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 13255879) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate
PubChem CID13255879
Molecular FormulaC19H15Cl2N3O3
Molecular Weight404.25 g/mol
Exact Mass403.05
IUPAC Nameethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CCl)n(-c2ccc(Cl)cc2C(=O)c2ccccc2)n1
InChIInChI=1S/C19H15Cl2N3O3/c1-2-27-19(26)18-22-16(11-20)24(23-18)15-9-8-13(21)10-14(15)17(25)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyMJAXYZXQWWPJTF-UHFFFAOYSA-N
XLogP4.07
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 21315215
1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 163973088
[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone
CID 13255895
methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate
CID 54132482
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 13078279
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2478486
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
CID 12831738
ethyl 1-(2,4-dichlorophenyl)-4-methyl-3-phenylpyrazole-5-carboxylate
CID 139231790
1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652302
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 6455653

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate (CID 13255879) is ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(CCl)n(-c2ccc(Cl)cc2C(=O)c2ccccc2)n1.
What is the InChIKey of ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is MJAXYZXQWWPJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c1-2-27-19(26)18-22-16(11-20)24(23-18)15-9-8-13(21)10-14(15)17(25)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 404.25 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 13255879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).