[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol

C13H14F3N3O2 — CID 66704061

IUPAC[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol
SMILESCC(C)c1nnn(-c2ccccc2OC(F)(F)F)c1CO
InChIInChI=1S/C13H14F3N3O2/c1-8(2)12-10(7-20)19(18-17-12)9-5-3-4-6-11(9)21-13(14,15)16/h3-6,8,20H,7H2,1-2H3
InChIKeyDGIDOZFYSGWFLD-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.78
Rot. Bonds4

About [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol

[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol (PubChem CID 66704061) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol
PubChem CID66704061
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol
SMILESCC(C)c1nnn(-c2ccccc2OC(F)(F)F)c1CO
InChIInChI=1S/C13H14F3N3O2/c1-8(2)12-10(7-20)19(18-17-12)9-5-3-4-6-11(9)21-13(14,15)16/h3-6,8,20H,7H2,1-2H3
InChIKeyDGIDOZFYSGWFLD-UHFFFAOYSA-N
XLogP2.78
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol?
The IUPAC name of [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol (CID 66704061) is [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol.
What is the SMILES notation for [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol?
The canonical SMILES for [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol is CC(C)c1nnn(-c2ccccc2OC(F)(F)F)c1CO.
What is the InChIKey of [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol?
The InChIKey is DGIDOZFYSGWFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-8(2)12-10(7-20)19(18-17-12)9-5-3-4-6-11(9)21-13(14,15)16/h3-6,8,20H,7H2,1-2H3.
What are the key properties of [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol?
[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol has a molecular weight of 301.27 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 66704061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).