2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol

C11H9ClF3N3O — CID 62401452

IUPAC2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
SMILESOCCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C11H9ClF3N3O/c12-10-2-1-8(5-9(10)11(13,14)15)18-6-7(3-4-19)16-17-18/h1-2,5-6,19H,3-4H2
InChIKeyPZDUEYZNJKLVJN-UHFFFAOYSA-N
MW291.66 g/mol
LogP2.47
Rot. Bonds3

About 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol

2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol (PubChem CID 62401452) has the molecular formula C11H9ClF3N3O and a molecular weight of 291.66 g/mol. Its IUPAC name is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
PubChem CID62401452
Molecular FormulaC11H9ClF3N3O
Molecular Weight291.66 g/mol
Exact Mass291.04
IUPAC Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
SMILESOCCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C11H9ClF3N3O/c12-10-2-1-8(5-9(10)11(13,14)15)18-6-7(3-4-19)16-17-18/h1-2,5-6,19H,3-4H2
InChIKeyPZDUEYZNJKLVJN-UHFFFAOYSA-N
XLogP2.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol (CID 62401452) is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol is OCCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nn1.
What is the InChIKey of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol?
The InChIKey is PZDUEYZNJKLVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O/c12-10-2-1-8(5-9(10)11(13,14)15)18-6-7(3-4-19)16-17-18/h1-2,5-6,19H,3-4H2.
What are the key properties of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol?
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol has a molecular weight of 291.66 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol is sourced from PubChem (CID 62401452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).