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

C10H9BrClN3 — CID 81288012

IUPAC1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole
SMILESCc1cc(Br)ccc1-n1cc(CCl)nn1
InChIInChI=1S/C10H9BrClN3/c1-7-4-8(11)2-3-10(7)15-6-9(5-12)13-14-15/h2-4,6H,5H2,1H3
InChIKeyHUEXWNAIEXOZKQ-UHFFFAOYSA-N
MW286.56 g/mol
LogP3.08
Rot. Bonds2

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

1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole (PubChem CID 81288012) has the molecular formula C10H9BrClN3 and a molecular weight of 286.56 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole
PubChem CID81288012
Molecular FormulaC10H9BrClN3
Molecular Weight286.56 g/mol
Exact Mass284.97
IUPAC Name1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole
SMILESCc1cc(Br)ccc1-n1cc(CCl)nn1
InChIInChI=1S/C10H9BrClN3/c1-7-4-8(11)2-3-10(7)15-6-9(5-12)13-14-15/h2-4,6H,5H2,1H3
InChIKeyHUEXWNAIEXOZKQ-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.56
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide
CID 146135501
1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole
CID 170665250
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206890
4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole
CID 130495737
2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine
CID 81289826
1-(4-chloro-2-methylphenyl)-4-(fluoromethyl)triazole;ethane
CID 145240874
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
CID 62401748
4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole
CID 62401176
1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
CID 130499578
[1-(5-bromo-2-chlorophenyl)triazol-4-yl]methanol
CID 62907899
4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole
CID 63489581
1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole
CID 62399680

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole (CID 81288012) is 1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole is Cc1cc(Br)ccc1-n1cc(CCl)nn1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole?
The InChIKey is HUEXWNAIEXOZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN3/c1-7-4-8(11)2-3-10(7)15-6-9(5-12)13-14-15/h2-4,6H,5H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole?
1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole has a molecular weight of 286.56 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole is sourced from PubChem (CID 81288012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).