5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid

C10H14F3N3O3 — CID 63899466

IUPAC5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CC(O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O3/c1-9(2,3)7-6(8(18)19)14-15-16(7)4-5(17)10(11,12)13/h5,17H,4H2,1-3H3,(H,18,19)
InChIKeyYTNJIPZTUJCEKK-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.20
Rot. Bonds3

About 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid

5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid (PubChem CID 63899466) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
PubChem CID63899466
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CC(O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O3/c1-9(2,3)7-6(8(18)19)14-15-16(7)4-5(17)10(11,12)13/h5,17H,4H2,1-3H3,(H,18,19)
InChIKeyYTNJIPZTUJCEKK-UHFFFAOYSA-N
XLogP1.20
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid (CID 63899466) is 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1CC(O)C(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
The InChIKey is YTNJIPZTUJCEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-9(2,3)7-6(8(18)19)14-15-16(7)4-5(17)10(11,12)13/h5,17H,4H2,1-3H3,(H,18,19).
What are the key properties of 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid has a molecular weight of 281.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 63899466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).