[5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol

C14H16F3N3O — CID 56769261

IUPAC[5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESCC(C)(C)c1c(CO)nnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c1-13(2,3)12-11(8-21)18-19-20(12)10-6-4-9(5-7-10)14(15,16)17/h4-7,21H,8H2,1-3H3
InChIKeyIUVBTCWUYPZVMK-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.08
Rot. Bonds2

About [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol

[5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol (PubChem CID 56769261) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
PubChem CID56769261
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name[5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESCC(C)(C)c1c(CO)nnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c1-13(2,3)12-11(8-21)18-19-20(12)10-6-4-9(5-7-10)14(15,16)17/h4-7,21H,8H2,1-3H3
InChIKeyIUVBTCWUYPZVMK-UHFFFAOYSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The IUPAC name of [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol (CID 56769261) is [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol.
What is the SMILES notation for [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The canonical SMILES for [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol is CC(C)(C)c1c(CO)nnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The InChIKey is IUVBTCWUYPZVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-13(2,3)12-11(8-21)18-19-20(12)10-6-4-9(5-7-10)14(15,16)17/h4-7,21H,8H2,1-3H3.
What are the key properties of [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
[5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol has a molecular weight of 299.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 56769261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).