tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate

C11H20N4O3 — CID 164925701

IUPACtert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CCOCCN)n1
InChIInChI=1S/C11H20N4O3/c1-11(2,3)18-10(16)15-8-13-9(14-15)4-6-17-7-5-12/h8H,4-7,12H2,1-3H3
InChIKeyDUFYBCZHTYIEAN-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.58
Rot. Bonds5

About tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate

tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate (PubChem CID 164925701) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate
PubChem CID164925701
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Nametert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CCOCCN)n1
InChIInChI=1S/C11H20N4O3/c1-11(2,3)18-10(16)15-8-13-9(14-15)4-6-17-7-5-12/h8H,4-7,12H2,1-3H3
InChIKeyDUFYBCZHTYIEAN-UHFFFAOYSA-N
XLogP0.58
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate (CID 164925701) is tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(CCOCCN)n1.
What is the InChIKey of tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate?
The InChIKey is DUFYBCZHTYIEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-11(2,3)18-10(16)15-8-13-9(14-15)4-6-17-7-5-12/h8H,4-7,12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate?
tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate has a molecular weight of 256.31 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 164925701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).