ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate

C13H21N3O2 — CID 107886164

IUPACethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate
SMILESCCCC(C)n1nnc(C(=O)OCC)c1C1CC1
InChIInChI=1S/C13H21N3O2/c1-4-6-9(3)16-12(10-7-8-10)11(14-15-16)13(17)18-5-2/h9-10H,4-8H2,1-3H3
InChIKeyAIUQVYOUNMMKJR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.69
Rot. Bonds6

About ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate

ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate (PubChem CID 107886164) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate
PubChem CID107886164
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate
SMILESCCCC(C)n1nnc(C(=O)OCC)c1C1CC1
InChIInChI=1S/C13H21N3O2/c1-4-6-9(3)16-12(10-7-8-10)11(14-15-16)13(17)18-5-2/h9-10H,4-8H2,1-3H3
InChIKeyAIUQVYOUNMMKJR-UHFFFAOYSA-N
XLogP2.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate (CID 107886164) is ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate is CCCC(C)n1nnc(C(=O)OCC)c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate?
The InChIKey is AIUQVYOUNMMKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-6-9(3)16-12(10-7-8-10)11(14-15-16)13(17)18-5-2/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate?
ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 107886164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).