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

C9H8BrN3 — CID 115042438

IUPAC5-bromo-1-(4-methylphenyl)triazole
SMILESCc1ccc(-n2nncc2Br)cc1
InChIInChI=1S/C9H8BrN3/c1-7-2-4-8(5-3-7)13-9(10)6-11-12-13/h2-6H,1H3
InChIKeyXAJVLHOSIVZHPO-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.34
Rot. Bonds1

About 5-bromo-1-(4-methylphenyl)triazole

5-bromo-1-(4-methylphenyl)triazole (PubChem CID 115042438) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)triazole.

Molecular Properties

Compound Name5-bromo-1-(4-methylphenyl)triazole
PubChem CID115042438
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name5-bromo-1-(4-methylphenyl)triazole
SMILESCc1ccc(-n2nncc2Br)cc1
InChIInChI=1S/C9H8BrN3/c1-7-2-4-8(5-3-7)13-9(10)6-11-12-13/h2-6H,1H3
InChIKeyXAJVLHOSIVZHPO-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

1-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)triazole
CID 139251579
4-bromo-5-chloro-1-(4-methylphenyl)pyrazole
CID 115050545
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
4-bromo-1,3,5-tris(4-methylphenyl)pyrazole
CID 19586848
5-methyl-1-(4-methylphenyl)pyrazole
CID 53302146
5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate
CID 134989821
2-[5-bromo-1-(4-methylphenyl)pyrazol-4-yl]-N-methylethanamine
CID 115053251
2-[3-(4-bromophenyl)triazol-4-yl]ethanol
CID 117167313
2-[4-bromo-5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine
CID 116818979
2,4-dimethyl-5-[1-(4-methylphenyl)tetrazol-5-yl]aniline
CID 102706325
(5-methylpyrimidin-2-yl)-(3-phenyltriazol-4-yl)methanamine
CID 114688939
1-(4-bromophenyl)-3,5-dimethylpyrazol-4-amine
CID 39365314

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)triazole?
The IUPAC name of 5-bromo-1-(4-methylphenyl)triazole (CID 115042438) is 5-bromo-1-(4-methylphenyl)triazole.
What is the SMILES notation for 5-bromo-1-(4-methylphenyl)triazole?
The canonical SMILES for 5-bromo-1-(4-methylphenyl)triazole is Cc1ccc(-n2nncc2Br)cc1.
What is the InChIKey of 5-bromo-1-(4-methylphenyl)triazole?
The InChIKey is XAJVLHOSIVZHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-7-2-4-8(5-3-7)13-9(10)6-11-12-13/h2-6H,1H3.
What are the key properties of 5-bromo-1-(4-methylphenyl)triazole?
5-bromo-1-(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 5-bromo-1-(4-methylphenyl)triazole is sourced from PubChem (CID 115042438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).