1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone

C6H7F3N4O — CID 62579604

IUPAC1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESNCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)5(14)4-3-13(2-1-10)12-11-4/h3H,1-2,10H2
InChIKeyKBTYBBRSNFEOQD-UHFFFAOYSA-N
MW208.14 g/mol
LogP-0.02
Rot. Bonds3

About 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62579604) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62579604
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESNCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)5(14)4-3-13(2-1-10)12-11-4/h3H,1-2,10H2
InChIKeyKBTYBBRSNFEOQD-UHFFFAOYSA-N
XLogP-0.02
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 62579604) is 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone is NCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is KBTYBBRSNFEOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c7-6(8,9)5(14)4-3-13(2-1-10)12-11-4/h3H,1-2,10H2.
What are the key properties of 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 208.14 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62579604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).