3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

C8H12F3N3O — CID 126782096

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCc1nc(C)n(CC(C)(O)C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3O/c1-5-12-6(2)14(13-5)4-7(3,15)8(9,10)11/h15H,4H2,1-3H3
InChIKeyGMTMTJNUXZNDSL-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.21
Rot. Bonds2

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 126782096) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID126782096
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCc1nc(C)n(CC(C)(O)C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3O/c1-5-12-6(2)14(13-5)4-7(3,15)8(9,10)11/h15H,4H2,1-3H3
InChIKeyGMTMTJNUXZNDSL-UHFFFAOYSA-N
XLogP1.21
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.21
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)-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (CID 126782096) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol is Cc1nc(C)n(CC(C)(O)C(F)(F)F)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is GMTMTJNUXZNDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-5-12-6(2)14(13-5)4-7(3,15)8(9,10)11/h15H,4H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 223.20 g/mol, XLogP of 1.21, 2 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)-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 126782096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).