3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole

C9H5BrF3N3O — CID 155581393

IUPAC3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1cccc(-n2cnc(Br)n2)c1
InChIInChI=1S/C9H5BrF3N3O/c10-8-14-5-16(15-8)6-2-1-3-7(4-6)17-9(11,12)13/h1-5H
InChIKeyJTLHARGQNVZERK-UHFFFAOYSA-N
MW308.06 g/mol
LogP2.93
Rot. Bonds2

About 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole

3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 155581393) has the molecular formula C9H5BrF3N3O and a molecular weight of 308.06 g/mol. Its IUPAC name is 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID155581393
Molecular FormulaC9H5BrF3N3O
Molecular Weight308.06 g/mol
Exact Mass306.96
IUPAC Name3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1cccc(-n2cnc(Br)n2)c1
InChIInChI=1S/C9H5BrF3N3O/c10-8-14-5-16(15-8)6-2-1-3-7(4-6)17-9(11,12)13/h1-5H
InChIKeyJTLHARGQNVZERK-UHFFFAOYSA-N
XLogP2.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.06
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole
CID 125489936
2-methyl-1-[3-(trifluoromethoxy)phenyl]imidazole
CID 173241716
4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole
CID 122241334
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
5-cyclopropyl-3,4-dimethyl-1-[3-(trifluoromethoxy)phenyl]pyrazole
CID 143749362
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
3-(2-methylpropyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
CID 107105116
1-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64856076
2-methyl-1-[3-(trifluoromethoxy)phenyl]pyrrole
CID 70285773
2-bromo-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 126674393
1-[3-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 121226455

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 155581393) is 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole is FC(F)(F)Oc1cccc(-n2cnc(Br)n2)c1.
What is the InChIKey of 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is JTLHARGQNVZERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N3O/c10-8-14-5-16(15-8)6-2-1-3-7(4-6)17-9(11,12)13/h1-5H.
What are the key properties of 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole?
3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 308.06 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 155581393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).