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

C13H13BrF3N3 — CID 115395749

IUPAC3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N3/c1-8(2)6-20-7-18-19-12(20)9-3-4-11(14)10(5-9)13(15,16)17/h3-5,7-8H,6H2,1-2H3
InChIKeyQPKORYWJWMZOIJ-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.38
Rot. Bonds3

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

3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115395749) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115395749
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N3/c1-8(2)6-20-7-18-19-12(20)9-3-4-11(14)10(5-9)13(15,16)17/h3-5,7-8H,6H2,1-2H3
InChIKeyQPKORYWJWMZOIJ-UHFFFAOYSA-N
XLogP4.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395668
3-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301392
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113397407
3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395591
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
3-(3-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazole
CID 107954691
2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 114909548
4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115395713
6-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline
CID 62709374
3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113403238
3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 102885855
3-(4-bromo-3-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115395002

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 115395749) is 3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1-c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is QPKORYWJWMZOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c1-8(2)6-20-7-18-19-12(20)9-3-4-11(14)10(5-9)13(15,16)17/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 348.17 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115395749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).