[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol

C12H9F6N3O — CID 127052471

IUPAC[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol
SMILESOCc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H9F6N3O/c13-11(14,15)8-1-7(2-9(3-8)12(16,17)18)4-21-5-10(6-22)19-20-21/h1-3,5,22H,4,6H2
InChIKeyVICOLYLZXHNYCT-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.86
Rot. Bonds3

About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol (PubChem CID 127052471) has the molecular formula C12H9F6N3O and a molecular weight of 325.21 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol
PubChem CID127052471
Molecular FormulaC12H9F6N3O
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol
SMILESOCc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H9F6N3O/c13-11(14,15)8-1-7(2-9(3-8)12(16,17)18)4-21-5-10(6-22)19-20-21/h1-3,5,22H,4,6H2
InChIKeyVICOLYLZXHNYCT-UHFFFAOYSA-N
XLogP2.86
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol (CID 127052471) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol is OCc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol?
The InChIKey is VICOLYLZXHNYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3O/c13-11(14,15)8-1-7(2-9(3-8)12(16,17)18)4-21-5-10(6-22)19-20-21/h1-3,5,22H,4,6H2.
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol has a molecular weight of 325.21 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol is sourced from PubChem (CID 127052471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).