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

C19H16ClN3O2 — CID 164668350

IUPACethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1/C=C/c1ccccc1
InChIInChI=1S/C19H16ClN3O2/c1-2-25-19(24)18-17(13-8-14-6-4-3-5-7-14)23(22-21-18)16-11-9-15(20)10-12-16/h3-13H,2H2,1H3/b13-8+
InChIKeyVKBMQPAVWMLIOU-MDWZMJQESA-N
MW353.81 g/mol
LogP4.27
Rot. Bonds5

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

ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate (PubChem CID 164668350) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
PubChem CID164668350
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Nameethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1/C=C/c1ccccc1
InChIInChI=1S/C19H16ClN3O2/c1-2-25-19(24)18-17(13-8-14-6-4-3-5-7-14)23(22-21-18)16-11-9-15(20)10-12-16/h3-13H,2H2,1H3/b13-8+
InChIKeyVKBMQPAVWMLIOU-MDWZMJQESA-N
XLogP4.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate
CID 164668332
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
CID 82201380
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 82201376
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl carbamate;stilbene
CID 175156091
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311929
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate (CID 164668350) is ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1/C=C/c1ccccc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate?
The InChIKey is VKBMQPAVWMLIOU-MDWZMJQESA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-2-25-19(24)18-17(13-8-14-6-4-3-5-7-14)23(22-21-18)16-11-9-15(20)10-12-16/h3-13H,2H2,1H3/b13-8+.
What are the key properties of ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate?
ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate has a molecular weight of 353.81 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate is sourced from PubChem (CID 164668350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).