ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate

C13H19N3O2 — CID 79471145

IUPACethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2C2CC2)CCC1
InChIInChI=1S/C13H19N3O2/c1-3-18-12(17)13(7-4-8-13)11-15-14-9(2)16(11)10-5-6-10/h10H,3-8H2,1-2H3
InChIKeyJCYFTZATRDILAA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.91
Rot. Bonds4

About ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate

ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate (PubChem CID 79471145) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
PubChem CID79471145
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2C2CC2)CCC1
InChIInChI=1S/C13H19N3O2/c1-3-18-12(17)13(7-4-8-13)11-15-14-9(2)16(11)10-5-6-10/h10H,3-8H2,1-2H3
InChIKeyJCYFTZATRDILAA-UHFFFAOYSA-N
XLogP1.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate (CID 79471145) is ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2nnc(C)n2C2CC2)CCC1.
What is the InChIKey of ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate?
The InChIKey is JCYFTZATRDILAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-18-12(17)13(7-4-8-13)11-15-14-9(2)16(11)10-5-6-10/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate?
ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 79471145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).