ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate

C14H23N3O3 — CID 103106962

IUPACethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)(CC)CC)c1C1CC1
InChIInChI=1S/C14H23N3O3/c1-4-14(19,5-2)9-17-12(10-7-8-10)11(15-16-17)13(18)20-6-3/h10,19H,4-9H2,1-3H3
InChIKeyMAJUCPLVGBBFOY-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.88
Rot. Bonds7

About ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate

ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate (PubChem CID 103106962) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate
PubChem CID103106962
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)(CC)CC)c1C1CC1
InChIInChI=1S/C14H23N3O3/c1-4-14(19,5-2)9-17-12(10-7-8-10)11(15-16-17)13(18)20-6-3/h10,19H,4-9H2,1-3H3
InChIKeyMAJUCPLVGBBFOY-UHFFFAOYSA-N
XLogP1.88
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate (CID 103106962) is ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(O)(CC)CC)c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate?
The InChIKey is MAJUCPLVGBBFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-14(19,5-2)9-17-12(10-7-8-10)11(15-16-17)13(18)20-6-3/h10,19H,4-9H2,1-3H3.
What are the key properties of ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate?
ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.88, 7 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-ethyl-2-hydroxybutyl)triazole-4-carboxylate is sourced from PubChem (CID 103106962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).