ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate

C16H21N3O2 — CID 103105215

IUPACethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)c2ccccc2)c1C(C)C
InChIInChI=1S/C16H21N3O2/c1-5-21-16(20)14-15(11(2)3)19(18-17-14)12(4)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3
InChIKeyMEZGWGUTFQCZIF-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.19
Rot. Bonds5

About ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate

ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105215) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105215
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)c2ccccc2)c1C(C)C
InChIInChI=1S/C16H21N3O2/c1-5-21-16(20)14-15(11(2)3)19(18-17-14)12(4)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3
InChIKeyMEZGWGUTFQCZIF-UHFFFAOYSA-N
XLogP3.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82204259
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105311
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate (CID 103105215) is ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(C(C)c2ccccc2)c1C(C)C.
What is the InChIKey of ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is MEZGWGUTFQCZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-21-16(20)14-15(11(2)3)19(18-17-14)12(4)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3.
What are the key properties of ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).