[4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol

C8H12F3N3O — CID 115396545

IUPAC[4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-7(2,3)14-5(4-15)12-13-6(14)8(9,10)11/h15H,4H2,1-3H3
InChIKeyYYBMJDDYVYGTFG-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.54
Rot. Bonds1

About [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol

[4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396545) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396545
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name[4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-7(2,3)14-5(4-15)12-13-6(14)8(9,10)11/h15H,4H2,1-3H3
InChIKeyYYBMJDDYVYGTFG-UHFFFAOYSA-N
XLogP1.54
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol (CID 115396545) is [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1C(F)(F)F.
What is the InChIKey of [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is YYBMJDDYVYGTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-7(2,3)14-5(4-15)12-13-6(14)8(9,10)11/h15H,4H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 223.20 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).