5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole

C9H8BrN3 — CID 51072233

IUPAC5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole
SMILESCc1cccc(-c2n[nH]c(Br)n2)c1
InChIInChI=1S/C9H8BrN3/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h2-5H,1H3,(H,11,12,13)
InChIKeyJSJNGBMYTOUBGI-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.54
Rot. Bonds1

About 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole

5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole (PubChem CID 51072233) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole
PubChem CID51072233
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole
SMILESCc1cccc(-c2n[nH]c(Br)n2)c1
InChIInChI=1S/C9H8BrN3/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h2-5H,1H3,(H,11,12,13)
InChIKeyJSJNGBMYTOUBGI-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
1H-1,2,4-Triazole, 5-phenyl-
CID 18786
3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea
CID 222304
5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CID 2133314
3,5-Diphenyl-4H-1,2,4-triazol-4-amine
CID 229821
Mls003115328
CID 318161
5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
CID 652295
5-(2-bromophenyl)-4H-1,2,4-triazol-3-amine
CID 2859280
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 2147143
3-Phenyl-5-p-tolyl-S-triazole
CID 134528

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole (CID 51072233) is 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole is Cc1cccc(-c2n[nH]c(Br)n2)c1.
What is the InChIKey of 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is JSJNGBMYTOUBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h2-5H,1H3,(H,11,12,13).
What are the key properties of 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole?
5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 238.09 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 51072233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).