3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid

C8H10F3N3O2 — CID 63072713

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCc1nc(C)n(C(CC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-4-12-5(2)14(13-4)6(3-7(15)16)8(9,10)11/h6H,3H2,1-2H3,(H,15,16)
InChIKeySZLQTFOSTTUFOJ-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.47
Rot. Bonds3

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 63072713) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
PubChem CID63072713
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCc1nc(C)n(C(CC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-4-12-5(2)14(13-4)6(3-7(15)16)8(9,10)11/h6H,3H2,1-2H3,(H,15,16)
InChIKeySZLQTFOSTTUFOJ-UHFFFAOYSA-N
XLogP1.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid (CID 63072713) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid is Cc1nc(C)n(C(CC(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is SZLQTFOSTTUFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-4-12-5(2)14(13-4)6(3-7(15)16)8(9,10)11/h6H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 237.18 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63072713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).