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

C9H13F3N4O3 — CID 61491778

IUPAC3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O3/c10-9(11,12)5-18-2-1-3-19-7(17)4-16-6-14-8(13)15-16/h6H,1-5H2,(H2,13,15)
InChIKeyDVZMOSMJQLTTHU-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.37
Rot. Bonds7

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

3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61491778) has the molecular formula C9H13F3N4O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61491778
Molecular FormulaC9H13F3N4O3
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O3/c10-9(11,12)5-18-2-1-3-19-7(17)4-16-6-14-8(13)15-16/h6H,1-5H2,(H2,13,15)
InChIKeyDVZMOSMJQLTTHU-UHFFFAOYSA-N
XLogP0.37
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.37
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-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61491778) is 3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCCCOCC(F)(F)F)n1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is DVZMOSMJQLTTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O3/c10-9(11,12)5-18-2-1-3-19-7(17)4-16-6-14-8(13)15-16/h6H,1-5H2,(H2,13,15).
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 282.22 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61491778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).