2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H12F3N5O3 — CID 79798825

IUPAC2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cn(CCN)nn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-8(7(19)20,9(10,11)12)14-6(18)5-4-17(3-2-13)16-15-5/h4H,2-3,13H2,1H3,(H,14,18)(H,19,20)
InChIKeyKJFSLMKWAXYLLW-UHFFFAOYSA-N
MW295.22 g/mol
LogP-0.63
Rot. Bonds5

About 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798825) has the molecular formula C9H12F3N5O3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798825
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC Name2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cn(CCN)nn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-8(7(19)20,9(10,11)12)14-6(18)5-4-17(3-2-13)16-15-5/h4H,2-3,13H2,1H3,(H,14,18)(H,19,20)
InChIKeyKJFSLMKWAXYLLW-UHFFFAOYSA-N
XLogP-0.63
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798825) is 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1cn(CCN)nn1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KJFSLMKWAXYLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3/c1-8(7(19)20,9(10,11)12)14-6(18)5-4-17(3-2-13)16-15-5/h4H,2-3,13H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 295.22 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).