3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid

C6H6F3N3O2 — CID 80997390

IUPAC3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid
SMILESO=C(O)C(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)4(5(13)14)1-12-3-10-2-11-12/h2-4H,1H2,(H,13,14)
InChIKeyGDGSNPWXCNAWME-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.54
Rot. Bonds3

About 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid

3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid (PubChem CID 80997390) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid
PubChem CID80997390
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid
SMILESO=C(O)C(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)4(5(13)14)1-12-3-10-2-11-12/h2-4H,1H2,(H,13,14)
InChIKeyGDGSNPWXCNAWME-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 565945
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid
CID 19620639
3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoic acid
CID 84685271
3-(4H-1,2,4-triazol-4-yl)propanoic acid
CID 12888410
2,2-Difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid
CID 23051824
3-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
CID 84035515
2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 3162906
4,4,4-Trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid
CID 63073893
2-[(3-Cyano-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996518
3,3,3-Trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid
CID 80997173
2-[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid
CID 83820546
2-[1-(3,3,3-Trifluoropropyl)-1,2,4-triazol-3-yl]acetic acid
CID 83822965

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid (CID 80997390) is 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid is O=C(O)C(Cn1cncn1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid?
The InChIKey is GDGSNPWXCNAWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)4(5(13)14)1-12-3-10-2-11-12/h2-4H,1H2,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid?
3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid has a molecular weight of 209.13 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid is sourced from PubChem (CID 80997390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).