ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate

C13H15ClN4O2 — CID 103105629

IUPACethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCN)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4O2/c1-2-20-13(19)11-12(18(8-7-15)17-16-11)9-3-5-10(14)6-4-9/h3-6H,2,7-8,15H2,1H3
InChIKeyQGRHFYGOOLTBAA-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.73
Rot. Bonds5

About ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate

ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate (PubChem CID 103105629) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
PubChem CID103105629
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Nameethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCN)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4O2/c1-2-20-13(19)11-12(18(8-7-15)17-16-11)9-3-5-10(14)6-4-9/h3-6H,2,7-8,15H2,1H3
InChIKeyQGRHFYGOOLTBAA-UHFFFAOYSA-N
XLogP1.73
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
CID 103105463
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103105508
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
CID 103104600
1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate (CID 103105629) is ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCN)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate?
The InChIKey is QGRHFYGOOLTBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-2-20-13(19)11-12(18(8-7-15)17-16-11)9-3-5-10(14)6-4-9/h3-6H,2,7-8,15H2,1H3.
What are the key properties of ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate?
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate has a molecular weight of 294.74 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 103105629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).