[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol

C10H7BrF3N3O — CID 64854550

IUPAC[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(Br)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C10H7BrF3N3O/c11-9-2-1-7(3-8(9)10(12,13)14)17-4-6(5-18)15-16-17/h1-4,18H,5H2
InChIKeyJUTBQWUALMKMNY-UHFFFAOYSA-N
MW322.08 g/mol
LogP2.54
Rot. Bonds2

About [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol

[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol (PubChem CID 64854550) has the molecular formula C10H7BrF3N3O and a molecular weight of 322.08 g/mol. Its IUPAC name is [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
PubChem CID64854550
Molecular FormulaC10H7BrF3N3O
Molecular Weight322.08 g/mol
Exact Mass320.97
IUPAC Name[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(Br)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C10H7BrF3N3O/c11-9-2-1-7(3-8(9)10(12,13)14)17-4-6(5-18)15-16-17/h1-4,18H,5H2
InChIKeyJUTBQWUALMKMNY-UHFFFAOYSA-N
XLogP2.54
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The IUPAC name of [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol (CID 64854550) is [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol is OCc1cn(-c2ccc(Br)c(C(F)(F)F)c2)nn1.
What is the InChIKey of [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The InChIKey is JUTBQWUALMKMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3O/c11-9-2-1-7(3-8(9)10(12,13)14)17-4-6(5-18)15-16-17/h1-4,18H,5H2.
What are the key properties of [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol has a molecular weight of 322.08 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 64854550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).