methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate

C12H11Cl2N3O3 — CID 42642754

IUPACmethyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate
SMILESCOC(=O)Cn1c(C)nn(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C12H11Cl2N3O3/c1-7-15-17(10-4-3-8(13)5-9(10)14)12(19)16(7)6-11(18)20-2/h3-5H,6H2,1-2H3
InChIKeyVMOQRWOUZIBQEH-UHFFFAOYSA-N
MW316.14 g/mol
LogP1.82
Rot. Bonds3

About methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate

methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate (PubChem CID 42642754) has the molecular formula C12H11Cl2N3O3 and a molecular weight of 316.14 g/mol. Its IUPAC name is methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate
PubChem CID42642754
Molecular FormulaC12H11Cl2N3O3
Molecular Weight316.14 g/mol
Exact Mass315.02
IUPAC Namemethyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate
SMILESCOC(=O)Cn1c(C)nn(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C12H11Cl2N3O3/c1-7-15-17(10-4-3-8(13)5-9(10)14)12(19)16(7)6-11(18)20-2/h3-5H,6H2,1-2H3
InChIKeyVMOQRWOUZIBQEH-UHFFFAOYSA-N
XLogP1.82
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 42642790
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419272
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate
CID 155500106
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
5-chloro-1-(2,4-dichlorophenyl)-3-ethylpyrazole
CID 66021764
2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one
CID 12898506
methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58012025
methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate
CID 63460052
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
N-(2-amino-2-oxoethyl)-1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxamide
CID 75445337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate (CID 42642754) is methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate is COC(=O)Cn1c(C)nn(-c2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate?
The InChIKey is VMOQRWOUZIBQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3/c1-7-15-17(10-4-3-8(13)5-9(10)14)12(19)16(7)6-11(18)20-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate?
methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate has a molecular weight of 316.14 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 42642754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).