ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate

C20H18ClN3O2 — CID 164668332

IUPACethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2/c1-2-26-20(25)19-18(13-10-15-8-11-17(21)12-9-15)24(23-22-19)14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3/b13-10+
InChIKeyQJGHQPJJSFVIRA-JLHYYAGUSA-N
MW367.84 g/mol
LogP4.33
Rot. Bonds6

About ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate

ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate (PubChem CID 164668332) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate
PubChem CID164668332
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Nameethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2/c1-2-26-20(25)19-18(13-10-15-8-11-17(21)12-9-15)24(23-22-19)14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3/b13-10+
InChIKeyQJGHQPJJSFVIRA-JLHYYAGUSA-N
XLogP4.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
CID 164668350
1-butyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylic acid
CID 94943933
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
[1-benzyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazol-4-yl]methanol
CID 82203119
1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 76543911
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-ethyltriazol-4-yl]methanamine
CID 82207512

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate (CID 164668332) is ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccccc2)c1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate?
The InChIKey is QJGHQPJJSFVIRA-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-2-26-20(25)19-18(13-10-15-8-11-17(21)12-9-15)24(23-22-19)14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3/b13-10+.
What are the key properties of ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate?
ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate has a molecular weight of 367.84 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate is sourced from PubChem (CID 164668332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).