4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid

C6H6F3N3O2 — CID 63073893

IUPAC4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid
SMILESO=C(O)CC(n1cncn1)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)4(1-5(13)14)12-3-10-2-11-12/h2-4H,1H2,(H,13,14)
InChIKeyVTIRPVZWPGGFMO-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.86
Rot. Bonds3

About 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid

4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 63073893) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID63073893
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid
SMILESO=C(O)CC(n1cncn1)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)4(1-5(13)14)12-3-10-2-11-12/h2-4H,1H2,(H,13,14)
InChIKeyVTIRPVZWPGGFMO-UHFFFAOYSA-N
XLogP0.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid (CID 63073893) is 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid is O=C(O)CC(n1cncn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is VTIRPVZWPGGFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)4(1-5(13)14)12-3-10-2-11-12/h2-4H,1H2,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid?
4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 209.13 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 63073893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).