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

C8H11F3N4O3 — CID 54961858

IUPAC2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCOCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O3/c9-8(10,11)4-17-1-2-18-6(16)3-15-5-13-7(12)14-15/h5H,1-4H2,(H2,12,14)
InChIKeyOGZPBWMPYYUMRU-UHFFFAOYSA-N
MW268.19 g/mol
LogP-0.02
Rot. Bonds6

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

2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 54961858) has the molecular formula C8H11F3N4O3 and a molecular weight of 268.19 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID54961858
Molecular FormulaC8H11F3N4O3
Molecular Weight268.19 g/mol
Exact Mass268.08
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCOCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O3/c9-8(10,11)4-17-1-2-18-6(16)3-15-5-13-7(12)14-15/h5H,1-4H2,(H2,12,14)
InChIKeyOGZPBWMPYYUMRU-UHFFFAOYSA-N
XLogP-0.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-0.02
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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Related Compounds

methyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 593575
ethyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 42643123
ethyl 2-(5-amino-1H-1,2,4-triazol-1-yl)acetate
CID 63277510
Difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315501
2,2,2-Trifluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61316452
2,2-Difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61317024
1-(2-(2,2,2-Trifluoroethoxy)ethyl)-1h-1,2,4-triazol-3-amine
CID 61490887
3-(2,2,2-Trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61491778
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61492378
3,3,3-Trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 64566560
2-(Trifluoromethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 65802889
2-Fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 80695630

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 54961858) is 2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCCOCC(F)(F)F)n1.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is OGZPBWMPYYUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O3/c9-8(10,11)4-17-1-2-18-6(16)3-15-5-13-7(12)14-15/h5H,1-4H2,(H2,12,14).
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 268.19 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 54961858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).