1-(2-bromo-4-methylphenyl)triazole

C9H8BrN3 — CID 84700534

IUPAC1-(2-bromo-4-methylphenyl)triazole
SMILESCc1ccc(-n2ccnn2)c(Br)c1
InChIInChI=1S/C9H8BrN3/c1-7-2-3-9(8(10)6-7)13-5-4-11-12-13/h2-6H,1H3
InChIKeyVTPGLLOOAFUTAQ-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.34
Rot. Bonds1

About 1-(2-bromo-4-methylphenyl)triazole

1-(2-bromo-4-methylphenyl)triazole (PubChem CID 84700534) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)triazole.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)triazole
PubChem CID84700534
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name1-(2-bromo-4-methylphenyl)triazole
SMILESCc1ccc(-n2ccnn2)c(Br)c1
InChIInChI=1S/C9H8BrN3/c1-7-2-3-9(8(10)6-7)13-5-4-11-12-13/h2-6H,1H3
InChIKeyVTPGLLOOAFUTAQ-UHFFFAOYSA-N
XLogP2.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-4-methylphenyl)-1,2,4-triazole
CID 84700533
1-[2-methyl-5-(3-methylphenyl)phenyl]triazole
CID 172553076
copper;1-(2-methylphenyl)triazole
CID 141369525
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
1-(3-iodo-2-methylphenyl)triazole
CID 155330086
1-(2-bromo-5-methylphenyl)pyrazole
CID 130121317
1-(2-bromo-4-methylphenyl)-3,5-dimethylpyrazole
CID 82091650
N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline
CID 155187718
2-methyl-4-(triazol-1-yl)aniline
CID 82512131
1-(4-bromophenyl)triazole
CID 13106108
1-(2-bromo-4-methylphenyl)-N-phenylimidazol-2-amine
CID 106555620
1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43363510

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)triazole?
The IUPAC name of 1-(2-bromo-4-methylphenyl)triazole (CID 84700534) is 1-(2-bromo-4-methylphenyl)triazole.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)triazole?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)triazole is Cc1ccc(-n2ccnn2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)triazole?
The InChIKey is VTPGLLOOAFUTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-7-2-3-9(8(10)6-7)13-5-4-11-12-13/h2-6H,1H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)triazole?
1-(2-bromo-4-methylphenyl)triazole has a molecular weight of 238.09 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)triazole is sourced from PubChem (CID 84700534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).