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

C8H11F3N4O2 — CID 103248647

IUPAC3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid
SMILESCn1cnnc1CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-15-4-13-14-6(15)3-12-2-5(7(16)17)8(9,10)11/h4-5,12H,2-3H2,1H3,(H,16,17)
InChIKeyBPDZHJDIOQECDB-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.17
Rot. Bonds5

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

3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid (PubChem CID 103248647) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid
PubChem CID103248647
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid
SMILESCn1cnnc1CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-15-4-13-14-6(15)3-12-2-5(7(16)17)8(9,10)11/h4-5,12H,2-3H2,1H3,(H,16,17)
InChIKeyBPDZHJDIOQECDB-UHFFFAOYSA-N
XLogP0.17
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid (CID 103248647) is 3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid is Cn1cnnc1CNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid?
The InChIKey is BPDZHJDIOQECDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-15-4-13-14-6(15)3-12-2-5(7(16)17)8(9,10)11/h4-5,12H,2-3H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid has a molecular weight of 252.20 g/mol, XLogP of 0.17, 5 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-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 103248647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).