1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine

C5H7F3N4O — CID 106704831

IUPAC1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine
SMILESNc1ncn(COCC(F)(F)F)n1
InChIInChI=1S/C5H7F3N4O/c6-5(7,8)1-13-3-12-2-10-4(9)11-12/h2H,1,3H2,(H2,9,11)
InChIKeyLZINJTUAJVGEAE-UHFFFAOYSA-N
MW196.13 g/mol
LogP0.40
Rot. Bonds3

About 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine

1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine (PubChem CID 106704831) has the molecular formula C5H7F3N4O and a molecular weight of 196.13 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine
PubChem CID106704831
Molecular FormulaC5H7F3N4O
Molecular Weight196.13 g/mol
Exact Mass196.06
IUPAC Name1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine
SMILESNc1ncn(COCC(F)(F)F)n1
InChIInChI=1S/C5H7F3N4O/c6-5(7,8)1-13-3-12-2-10-4(9)11-12/h2H,1,3H2,(H2,9,11)
InChIKeyLZINJTUAJVGEAE-UHFFFAOYSA-N
XLogP0.40
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine (CID 106704831) is 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine is Nc1ncn(COCC(F)(F)F)n1.
What is the InChIKey of 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine?
The InChIKey is LZINJTUAJVGEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4O/c6-5(7,8)1-13-3-12-2-10-4(9)11-12/h2H,1,3H2,(H2,9,11).
What are the key properties of 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine?
1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine has a molecular weight of 196.13 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 106704831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).