tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate

C13H19N3O2 — CID 165477286

IUPACtert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1n[nH]nc1C1CC2CC2C1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)11-10(14-16-15-11)9-5-7-4-8(7)6-9/h7-9H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyDTNMBVGVGFHXLM-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate

tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate (PubChem CID 165477286) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate
PubChem CID165477286
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1n[nH]nc1C1CC2CC2C1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)11-10(14-16-15-11)9-5-7-4-8(7)6-9/h7-9H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyDTNMBVGVGFHXLM-UHFFFAOYSA-N
XLogP2.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate (CID 165477286) is tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate is CC(C)(C)OC(=O)c1n[nH]nc1C1CC2CC2C1.
What is the InChIKey of tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate?
The InChIKey is DTNMBVGVGFHXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)11-10(14-16-15-11)9-5-7-4-8(7)6-9/h7-9H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate?
tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165477286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).