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

C9H8BrN3 — CID 84700533

IUPAC4-(2-bromo-4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2)c(Br)c1
InChIInChI=1S/C9H8BrN3/c1-7-2-3-9(8(10)4-7)13-5-11-12-6-13/h2-6H,1H3
InChIKeyABXDNZWCHWXAEM-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.34
Rot. Bonds1

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

4-(2-bromo-4-methylphenyl)-1,2,4-triazole (PubChem CID 84700533) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)-1,2,4-triazole
PubChem CID84700533
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name4-(2-bromo-4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2)c(Br)c1
InChIInChI=1S/C9H8BrN3/c1-7-2-3-9(8(10)4-7)13-5-11-12-6-13/h2-6H,1H3
InChIKeyABXDNZWCHWXAEM-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-fluorophenyl)-1,2,4-triazole
CID 84703033
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CID 82411401
1-(2-bromo-4-methylphenyl)-3,5-dimethylpyrazole
CID 82091650
1-(2-bromo-4-methylphenyl)triazole
CID 84700534
1-(2-bromo-4-methylphenyl)-4-nitroimidazole
CID 53231765
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448
3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid
CID 82308879
2-(2-bromo-4-methylphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430503
2-(2-bromo-4-methylphenyl)thiazinane 1,1-dioxide
CID 82094857
1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43363510
1-(2-bromo-4-methylphenyl)-4,4-difluoropiperidine
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4-(2-bromo-4-methylphenyl)morpholine-3,5-dione
CID 60975341

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(2-bromo-4-methylphenyl)-1,2,4-triazole (CID 84700533) is 4-(2-bromo-4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2cnnc2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)-1,2,4-triazole?
The InChIKey is ABXDNZWCHWXAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-7-2-3-9(8(10)4-7)13-5-11-12-6-13/h2-6H,1H3.
What are the key properties of 4-(2-bromo-4-methylphenyl)-1,2,4-triazole?
4-(2-bromo-4-methylphenyl)-1,2,4-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 4-(2-bromo-4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 84700533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).