ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate

C14H23N3O3 — CID 103106903

IUPACethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(C)(O)C(C)C)c1C1CC1
InChIInChI=1S/C14H23N3O3/c1-5-20-13(18)11-12(10-6-7-10)17(16-15-11)8-14(4,19)9(2)3/h9-10,19H,5-8H2,1-4H3
InChIKeyKBQZONADCQNOBU-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.74
Rot. Bonds6

About ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate

ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate (PubChem CID 103106903) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate
PubChem CID103106903
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(C)(O)C(C)C)c1C1CC1
InChIInChI=1S/C14H23N3O3/c1-5-20-13(18)11-12(10-6-7-10)17(16-15-11)8-14(4,19)9(2)3/h9-10,19H,5-8H2,1-4H3
InChIKeyKBQZONADCQNOBU-UHFFFAOYSA-N
XLogP1.74
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate (CID 103106903) is ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(C)(O)C(C)C)c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate?
The InChIKey is KBQZONADCQNOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-20-13(18)11-12(10-6-7-10)17(16-15-11)8-14(4,19)9(2)3/h9-10,19H,5-8H2,1-4H3.
What are the key properties of ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate?
ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate is sourced from PubChem (CID 103106903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).