3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid

C9H13F3N4O2 — CID 103258020

IUPAC3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid
SMILESCn1cnc(CCNCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O2/c1-16-5-14-7(15-16)2-3-13-4-6(8(17)18)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,17,18)
InChIKeyQXDHWERNRQTZTF-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.21
Rot. Bonds6

About 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid (PubChem CID 103258020) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid
PubChem CID103258020
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid
SMILESCn1cnc(CCNCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O2/c1-16-5-14-7(15-16)2-3-13-4-6(8(17)18)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,17,18)
InChIKeyQXDHWERNRQTZTF-UHFFFAOYSA-N
XLogP0.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid (CID 103258020) is 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid is Cn1cnc(CCNCC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid?
The InChIKey is QXDHWERNRQTZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-16-5-14-7(15-16)2-3-13-4-6(8(17)18)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid has a molecular weight of 266.22 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]propanoic acid is sourced from PubChem (CID 103258020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).