ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate

C20H19ClN4O3 — CID 121399318

IUPACethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNC(=O)c1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C20H19ClN4O3/c1-2-28-20(27)17(14-6-4-3-5-7-14)11-22-19(26)16-9-8-15(10-18(16)21)25-12-23-24-13-25/h3-10,12-13,17H,2,11H2,1H3,(H,22,26)
InChIKeyYQPLTGHYGSQLOA-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.00
Rot. Bonds7

About ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate

ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate (PubChem CID 121399318) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate
PubChem CID121399318
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Nameethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNC(=O)c1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C20H19ClN4O3/c1-2-28-20(27)17(14-6-4-3-5-7-14)11-22-19(26)16-9-8-15(10-18(16)21)25-12-23-24-13-25/h3-10,12-13,17H,2,11H2,1H3,(H,22,26)
InChIKeyYQPLTGHYGSQLOA-UHFFFAOYSA-N
XLogP3.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate with MolForge

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Related Compounds

US10189819, Example 101
CID 138403911
2-chloro-N-{4-[(dimethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1017683
2-chloro-N-{4-[(diethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1242037
US10189819, Example 95
CID 138403905
US10189819, Example 96
CID 138403906
US10189819, Example 97
CID 138403907
US10189819, Example 98
CID 138403908
US10189819, Example 99
CID 138403909
US10189819, Example 100
CID 138403910
2-chloro-N-[1-(3-fluorophenyl)cyclopentyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 16673485
2-chloro-N-[1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 16677584
Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
CID 121399057

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate?
The IUPAC name of ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate (CID 121399318) is ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate?
The canonical SMILES for ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate is CCOC(=O)C(CNC(=O)c1ccc(-n2cnnc2)cc1Cl)c1ccccc1.
What is the InChIKey of ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate?
The InChIKey is YQPLTGHYGSQLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-2-28-20(27)17(14-6-4-3-5-7-14)11-22-19(26)16-9-8-15(10-18(16)21)25-12-23-24-13-25/h3-10,12-13,17H,2,11H2,1H3,(H,22,26).
What are the key properties of ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate?
ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate has a molecular weight of 398.85 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 121399318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).