ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate

C25H23ClN4O4 — CID 71158049

IUPACethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1nc(-c2ccncc2Cl)n(-c2ccc(OCc3ccccc3)cc2)c1=O
InChIInChI=1S/C25H23ClN4O4/c1-3-33-24(31)17(2)30-25(32)29(23(28-30)21-13-14-27-15-22(21)26)19-9-11-20(12-10-19)34-16-18-7-5-4-6-8-18/h4-15,17H,3,16H2,1-2H3
InChIKeyJNSWAICACZETMO-UHFFFAOYSA-N
MW478.94 g/mol
LogP4.45
Rot. Bonds8

About ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate

ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate (PubChem CID 71158049) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate
PubChem CID71158049
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Nameethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1nc(-c2ccncc2Cl)n(-c2ccc(OCc3ccccc3)cc2)c1=O
InChIInChI=1S/C25H23ClN4O4/c1-3-33-24(31)17(2)30-25(32)29(23(28-30)21-13-14-27-15-22(21)26)19-9-11-20(12-10-19)34-16-18-7-5-4-6-8-18/h4-15,17H,3,16H2,1-2H3
InChIKeyJNSWAICACZETMO-UHFFFAOYSA-N
XLogP4.45
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate 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

2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 143580791
5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one
CID 71158013
N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide
CID 71157994
2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylic acid
CID 59465506
2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate
CID 69116105
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
ethyl 5-phenylmethoxypyridine-2-carboxylate
CID 66626531
5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 71157979
ethyl 3-(2-chlorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate
CID 91930690
(4-chloro-3-pyridinyl)-(4-phenylmethoxyphenyl)methanol
CID 139474166
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 92990419

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate?
The IUPAC name of ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate (CID 71158049) is ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate is CCOC(=O)C(C)n1nc(-c2ccncc2Cl)n(-c2ccc(OCc3ccccc3)cc2)c1=O.
What is the InChIKey of ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate?
The InChIKey is JNSWAICACZETMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-3-33-24(31)17(2)30-25(32)29(23(28-30)21-13-14-27-15-22(21)26)19-9-11-20(12-10-19)34-16-18-7-5-4-6-8-18/h4-15,17H,3,16H2,1-2H3.
What are the key properties of ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate?
ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate has a molecular weight of 478.94 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate is sourced from PubChem (CID 71158049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).