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

C10H18N4O3 — CID 61308898

IUPAC2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCOCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H18N4O3/c1-2-3-4-16-5-6-17-9(15)7-14-8-12-10(11)13-14/h8H,2-7H2,1H3,(H2,11,13)
InChIKeyDGFKOONSKCJUNV-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.22
Rot. Bonds8

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

2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61308898) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61308898
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Name2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCOCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H18N4O3/c1-2-3-4-16-5-6-17-9(15)7-14-8-12-10(11)13-14/h8H,2-7H2,1H3,(H2,11,13)
InChIKeyDGFKOONSKCJUNV-UHFFFAOYSA-N
XLogP0.22
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.22
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-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61308898) is 2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCCCOCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is DGFKOONSKCJUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-2-3-4-16-5-6-17-9(15)7-14-8-12-10(11)13-14/h8H,2-7H2,1H3,(H2,11,13).
What are the key properties of 2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 242.28 g/mol, XLogP of 0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61308898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).