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

C22H22Cl2N4O3 — CID 54132482

IUPACmethyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate
SMILESCCN(CC)Cc1nc(C(=O)OC)nn1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H22Cl2N4O3/c1-4-27(5-2)13-19-25-21(22(30)31-3)26-28(19)18-11-10-14(23)12-16(18)20(29)15-8-6-7-9-17(15)24/h6-12H,4-5,13H2,1-3H3
InChIKeyNVIACHUWFJTBRI-UHFFFAOYSA-N
MW461.35 g/mol
LogP4.43
Rot. Bonds8

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

methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 54132482) has the molecular formula C22H22Cl2N4O3 and a molecular weight of 461.35 g/mol. Its IUPAC name is methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate
PubChem CID54132482
Molecular FormulaC22H22Cl2N4O3
Molecular Weight461.35 g/mol
Exact Mass460.11
IUPAC Namemethyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate
SMILESCCN(CC)Cc1nc(C(=O)OC)nn1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H22Cl2N4O3/c1-4-27(5-2)13-19-25-21(22(30)31-3)26-28(19)18-11-10-14(23)12-16(18)20(29)15-8-6-7-9-17(15)24/h6-12H,4-5,13H2,1-3H3
InChIKeyNVIACHUWFJTBRI-UHFFFAOYSA-N
XLogP4.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 6455653
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-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 21488662
N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325742
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone
CID 13255895
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652509
methyl 2-[[4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate
CID 141094208

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate (CID 54132482) is methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate is CCN(CC)Cc1nc(C(=O)OC)nn1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is NVIACHUWFJTBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3/c1-4-27(5-2)13-19-25-21(22(30)31-3)26-28(19)18-11-10-14(23)12-16(18)20(29)15-8-6-7-9-17(15)24/h6-12H,4-5,13H2,1-3H3.
What are the key properties of methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate?
methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 461.35 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 54132482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).