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

C8H14N4O3 — CID 61309808

IUPAC3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCOCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O3/c1-14-3-2-4-15-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyMNZXLWRNYKNWRC-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.56
Rot. Bonds6

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

3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61309808) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61309808
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Name3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCOCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O3/c1-14-3-2-4-15-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyMNZXLWRNYKNWRC-UHFFFAOYSA-N
XLogP-0.56
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.56
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 3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61309808) is 3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is COCCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of 3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is MNZXLWRNYKNWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-14-3-2-4-15-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11).
What are the key properties of 3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 214.22 g/mol, XLogP of -0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61309808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).