2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid

C7H8F3N3O3 — CID 83824680

IUPAC2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncn(CCC(F)(F)F)c1=O
InChIInChI=1S/C7H8F3N3O3/c8-7(9,10)1-2-12-4-11-13(6(12)16)3-5(14)15/h4H,1-3H2,(H,14,15)
InChIKeyBUXKBWYCVWCDCC-UHFFFAOYSA-N
MW239.15 g/mol
LogP0.08
Rot. Bonds4

About 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid

2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 83824680) has the molecular formula C7H8F3N3O3 and a molecular weight of 239.15 g/mol. Its IUPAC name is 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID83824680
Molecular FormulaC7H8F3N3O3
Molecular Weight239.15 g/mol
Exact Mass239.05
IUPAC Name2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncn(CCC(F)(F)F)c1=O
InChIInChI=1S/C7H8F3N3O3/c8-7(9,10)1-2-12-4-11-13(6(12)16)3-5(14)15/h4H,1-3H2,(H,14,15)
InChIKeyBUXKBWYCVWCDCC-UHFFFAOYSA-N
XLogP0.08
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Fluoro-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetic acid
CID 81947558
2-[5-Oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid
CID 83823278
2-(4-Ethyl-5-oxo-1,2,4-triazol-1-yl)acetic acid
CID 83816245
2-(4-Cyclopropyl-5-oxo-1,2,4-triazol-1-yl)acetic acid
CID 83817180
2-(5-Oxo-4-propan-2-yl-1,2,4-triazol-1-yl)acetic acid
CID 83817416
2-[4-(2-Methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid
CID 83819097

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid (CID 83824680) is 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1ncn(CCC(F)(F)F)c1=O.
What is the InChIKey of 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is BUXKBWYCVWCDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3/c8-7(9,10)1-2-12-4-11-13(6(12)16)3-5(14)15/h4H,1-3H2,(H,14,15).
What are the key properties of 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 239.15 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 83824680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).