[1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate

C6H7F3N4O2 — CID 118872913

IUPAC[1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate
SMILESNC(Cn1cncn1)OC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c7-6(8,9)5(14)15-4(10)1-13-3-11-2-12-13/h2-4H,1,10H2
InChIKeySCZIFRBATROZGT-UHFFFAOYSA-N
MW224.14 g/mol
LogP-0.33
Rot. Bonds3

About [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate

[1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate (PubChem CID 118872913) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate
PubChem CID118872913
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Name[1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate
SMILESNC(Cn1cncn1)OC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c7-6(8,9)5(14)15-4(10)1-13-3-11-2-12-13/h2-4H,1,10H2
InChIKeySCZIFRBATROZGT-UHFFFAOYSA-N
XLogP-0.33
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate (CID 118872913) is [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate is NC(Cn1cncn1)OC(=O)C(F)(F)F.
What is the InChIKey of [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate?
The InChIKey is SCZIFRBATROZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c7-6(8,9)5(14)15-4(10)1-13-3-11-2-12-13/h2-4H,1,10H2.
What are the key properties of [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate?
[1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 224.14 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(1,2,4-triazol-1-yl)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118872913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).