3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole

C18H18BrN3 — CID 129142739

IUPAC3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole
SMILESCC(C)Cn1nc(Br)nc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C18H18BrN3/c1-13(2)12-22-17(20-18(19)21-22)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
InChIKeyAYLMXLHCTRCVHD-UHFFFAOYSA-N
MW356.27 g/mol
LogP5.03
Rot. Bonds4

About 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole

3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole (PubChem CID 129142739) has the molecular formula C18H18BrN3 and a molecular weight of 356.27 g/mol. Its IUPAC name is 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole
PubChem CID129142739
Molecular FormulaC18H18BrN3
Molecular Weight356.27 g/mol
Exact Mass355.07
IUPAC Name3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole
SMILESCC(C)Cn1nc(Br)nc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C18H18BrN3/c1-13(2)12-22-17(20-18(19)21-22)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
InChIKeyAYLMXLHCTRCVHD-UHFFFAOYSA-N
XLogP5.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.27
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-2-methylpropane;3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;3,5-dibromo-1-(2-methylpropyl)-1,2,4-triazole;3,5-dibromo-1H-1,2,4-triazole;(3,5-dimethylphenyl)boronic acid;3-(3,5-dimethylphenyl)-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;(3-phenylphenyl)boronic acid
CID 159262715
3-methyl-1-pentan-2-yl-5-(3-phenylphenyl)-1,2,4-triazole
CID 140777420
3-bromo-1-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 84707601
3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole
CID 140777418
[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]methanol
CID 83500409
1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
CID 165006736
bis(1,3-diphenylbenzene);ethane
CID 144938975
[5-bromo-2-(2-methylpropyl)-1,2,4-triazol-3-yl]hydrazine
CID 97178988
1-(3,5-diphenylphenyl)-3-(3-methylphenyl)-5-phenylbenzene
CID 123283333
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
ethane;1-methyl-3-(3-phenylphenyl)benzene
CID 163289488
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole (CID 129142739) is 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole is CC(C)Cn1nc(Br)nc1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole?
The InChIKey is AYLMXLHCTRCVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3/c1-13(2)12-22-17(20-18(19)21-22)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole?
3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole has a molecular weight of 356.27 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 129142739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).