4-bromo-5-(4-methylphenyl)-2H-triazole

C9H8BrN3 — CID 18506325

IUPAC4-bromo-5-(4-methylphenyl)-2H-triazole
SMILESCc1ccc(-c2n[nH]nc2Br)cc1
InChIInChI=1S/C9H8BrN3/c1-6-2-4-7(5-3-6)8-9(10)12-13-11-8/h2-5H,1H3,(H,11,12,13)
InChIKeyHIIRCUBHSACDOI-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.54
Rot. Bonds1

About 4-bromo-5-(4-methylphenyl)-2H-triazole

4-bromo-5-(4-methylphenyl)-2H-triazole (PubChem CID 18506325) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 4-bromo-5-(4-methylphenyl)-2H-triazole.

Molecular Properties

Compound Name4-bromo-5-(4-methylphenyl)-2H-triazole
PubChem CID18506325
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name4-bromo-5-(4-methylphenyl)-2H-triazole
SMILESCc1ccc(-c2n[nH]nc2Br)cc1
InChIInChI=1S/C9H8BrN3/c1-6-2-4-7(5-3-6)8-9(10)12-13-11-8/h2-5H,1H3,(H,11,12,13)
InChIKeyHIIRCUBHSACDOI-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

4,5-Diphenyl-1,2,3-triazole
CID 613500
4-(4-Bromophenyl)-1H-1,2,3-triazole-5-carbonitrile
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5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
4-Bromo-5-phenyl-1H-1,2,3-triazole
CID 51345776
4-(4-isopropylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437844
4-(4-methylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437843
5-Iodo-4-phenyl-1H-1,2,3-triazole
CID 46834223
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
Fluorophenyl-triazole
CID 129892511
3-Bromo-4-phenyl-1,2,5-thiadiazole
CID 10900767
4-bromo-5-(2-bromo-4-fluorophenyl)-2H-triazole
CID 141453858
4-phenyl-5-[4-(trifluoromethyl)phenyl]-2H-triazole
CID 162411953

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-methylphenyl)-2H-triazole?
The IUPAC name of 4-bromo-5-(4-methylphenyl)-2H-triazole (CID 18506325) is 4-bromo-5-(4-methylphenyl)-2H-triazole.
What is the SMILES notation for 4-bromo-5-(4-methylphenyl)-2H-triazole?
The canonical SMILES for 4-bromo-5-(4-methylphenyl)-2H-triazole is Cc1ccc(-c2n[nH]nc2Br)cc1.
What is the InChIKey of 4-bromo-5-(4-methylphenyl)-2H-triazole?
The InChIKey is HIIRCUBHSACDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-6-2-4-7(5-3-6)8-9(10)12-13-11-8/h2-5H,1H3,(H,11,12,13).
What are the key properties of 4-bromo-5-(4-methylphenyl)-2H-triazole?
4-bromo-5-(4-methylphenyl)-2H-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 4-bromo-5-(4-methylphenyl)-2H-triazole is sourced from PubChem (CID 18506325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).