[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone

C15H16F3N3O2 — CID 167918466

IUPAC[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(O)CCn1cc(C(=O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C15H16F3N3O2/c1-14(2,23)6-7-21-9-12(19-20-21)13(22)10-4-3-5-11(8-10)15(16,17)18/h3-5,8-9,23H,6-7H2,1-2H3
InChIKeyXQPRYSBZRJUYKD-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.69
Rot. Bonds5

About [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone

[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 167918466) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID167918466
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(O)CCn1cc(C(=O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C15H16F3N3O2/c1-14(2,23)6-7-21-9-12(19-20-21)13(22)10-4-3-5-11(8-10)15(16,17)18/h3-5,8-9,23H,6-7H2,1-2H3
InChIKeyXQPRYSBZRJUYKD-UHFFFAOYSA-N
XLogP2.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 167918466) is [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone is CC(C)(O)CCn1cc(C(=O)c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is XQPRYSBZRJUYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-14(2,23)6-7-21-9-12(19-20-21)13(22)10-4-3-5-11(8-10)15(16,17)18/h3-5,8-9,23H,6-7H2,1-2H3.
What are the key properties of [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 327.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 167918466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).