4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid

C6H6F3N3O2 — CID 83389180

IUPAC4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESO=C(O)CC(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3(1-4(13)14)5-10-2-11-12-5/h2-3H,1H2,(H,13,14)(H,10,11,12)
InChIKeyNLMDSUMHAVDYEJ-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.93
Rot. Bonds3

About 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid

4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid (PubChem CID 83389180) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid
PubChem CID83389180
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESO=C(O)CC(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3(1-4(13)14)5-10-2-11-12-5/h2-3H,1H2,(H,13,14)(H,10,11,12)
InChIKeyNLMDSUMHAVDYEJ-UHFFFAOYSA-N
XLogP0.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid (CID 83389180) is 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid is O=C(O)CC(c1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid?
The InChIKey is NLMDSUMHAVDYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)3(1-4(13)14)5-10-2-11-12-5/h2-3H,1H2,(H,13,14)(H,10,11,12).
What are the key properties of 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid?
4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid has a molecular weight of 209.13 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-yl)butanoic acid is sourced from PubChem (CID 83389180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).