ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate

C21H20ClFN4O4 — CID 142314499

IUPACethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C21H20ClFN4O4/c1-3-31-21(29)20-25-19(14-7-8-16(22)17(23)10-14)26-27(20)12-18(28)24-11-13-5-4-6-15(9-13)30-2/h4-10H,3,11-12H2,1-2H3,(H,24,28)
InChIKeyVNHUUMMAEDBYDJ-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.24
Rot. Bonds8

About ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate

ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 142314499) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate
PubChem CID142314499
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Nameethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C21H20ClFN4O4/c1-3-31-21(29)20-25-19(14-7-8-16(22)17(23)10-14)26-27(20)12-18(28)24-11-13-5-4-6-15(9-13)30-2/h4-10H,3,11-12H2,1-2H3,(H,24,28)
InChIKeyVNHUUMMAEDBYDJ-UHFFFAOYSA-N
XLogP3.24
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

2-[3-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581170
2-[3-[3-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581171
Methyl 2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]acetate
CID 89693301
Methyl 2-[5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1,2,4-triazol-1-yl]acetate
CID 89693302
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 122573018
N-[(3-fluorophenyl)methyl]-2-[5-(methoxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetamide
CID 122573022
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 122579737
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 134280516
2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 139573570
5-(4-Chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
CID 142314494
5-(4-Chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
CID 142314502
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-methyl-1,2,4-triazole-3-carboxamide
CID 146308550

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate (CID 142314499) is ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC)c1.
What is the InChIKey of ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is VNHUUMMAEDBYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c1-3-31-21(29)20-25-19(14-7-8-16(22)17(23)10-14)26-27(20)12-18(28)24-11-13-5-4-6-15(9-13)30-2/h4-10H,3,11-12H2,1-2H3,(H,24,28).
What are the key properties of ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 446.87 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 142314499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).