ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate

C21H19Cl2N5O4 — CID 21315215

IUPACethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O4/c1-2-32-21(31)20-26-17(11-25-18(29)10-24)28(27-20)16-8-7-12(22)9-14(16)19(30)13-5-3-4-6-15(13)23/h3-9H,2,10-11,24H2,1H3,(H,25,29)
InChIKeyGKVYLSINYBJCSY-UHFFFAOYSA-N
MW476.32 g/mol
LogP2.56
Rot. Bonds8

About ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate

ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 21315215) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID21315215
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC Nameethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O4/c1-2-32-21(31)20-26-17(11-25-18(29)10-24)28(27-20)16-8-7-12(22)9-14(16)19(30)13-5-3-4-6-15(13)23/h3-9H,2,10-11,24H2,1H3,(H,25,29)
InChIKeyGKVYLSINYBJCSY-UHFFFAOYSA-N
XLogP2.56
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate
CID 13255879
methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate
CID 54132482
5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 13078279
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
CID 12831738
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
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
N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325742
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 6455653
2-amino-N-[2-[4-chloro-2-(2-chlorobenzoyl)anilino]-2-oxoethyl]acetamide
CID 21153465
[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 21488662
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylpropanamide
CID 15567882
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573091

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 21315215) is ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1.
What is the InChIKey of ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is GKVYLSINYBJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c1-2-32-21(31)20-26-17(11-25-18(29)10-24)28(27-20)16-8-7-12(22)9-14(16)19(30)13-5-3-4-6-15(13)23/h3-9H,2,10-11,24H2,1H3,(H,25,29).
What are the key properties of ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate?
ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 476.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 21315215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).