2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C11H20N4O3 — CID 54956570

IUPAC2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)CCOCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C11H20N4O3/c1-9(2)3-4-17-5-6-18-10(16)7-15-8-13-11(12)14-15/h8-9H,3-7H2,1-2H3,(H2,12,14)
InChIKeyJOYCOEJVHKARKD-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.47
Rot. Bonds8

About 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 54956570) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID54956570
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)CCOCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C11H20N4O3/c1-9(2)3-4-17-5-6-18-10(16)7-15-8-13-11(12)14-15/h8-9H,3-7H2,1-2H3,(H2,12,14)
InChIKeyJOYCOEJVHKARKD-UHFFFAOYSA-N
XLogP0.47
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.47
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 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 54956570) is 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CC(C)CCOCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is JOYCOEJVHKARKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-9(2)3-4-17-5-6-18-10(16)7-15-8-13-11(12)14-15/h8-9H,3-7H2,1-2H3,(H2,12,14).
What are the key properties of 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 256.31 g/mol, XLogP of 0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 54956570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).