2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine

C4H5F3N4 — CID 66467496

IUPAC2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESNC(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C4H5F3N4/c5-4(6,7)2(8)3-9-1-10-11-3/h1-2H,8H2,(H,9,10,11)
InChIKeyDODIUVZYAIOKAG-UHFFFAOYSA-N
MW166.11 g/mol
LogP0.37
Rot. Bonds1

About 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine

2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 66467496) has the molecular formula C4H5F3N4 and a molecular weight of 166.11 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID66467496
Molecular FormulaC4H5F3N4
Molecular Weight166.11 g/mol
Exact Mass166.05
IUPAC Name2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESNC(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C4H5F3N4/c5-4(6,7)2(8)3-9-1-10-11-3/h1-2H,8H2,(H,9,10,11)
InChIKeyDODIUVZYAIOKAG-UHFFFAOYSA-N
XLogP0.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 66467496) is 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine is NC(c1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is DODIUVZYAIOKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4/c5-4(6,7)2(8)3-9-1-10-11-3/h1-2H,8H2,(H,9,10,11).
What are the key properties of 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine?
2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 166.11 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 66467496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).