1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole

C9H6Br2ClN3 — CID 130747310

IUPAC1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole
SMILESClc1cc(Br)cc(-n2nncc2CBr)c1
InChIInChI=1S/C9H6Br2ClN3/c10-4-9-5-13-14-15(9)8-2-6(11)1-7(12)3-8/h1-3,5H,4H2
InChIKeyQZCDVQRWMGXOOO-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.58
Rot. Bonds2

About 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole

1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole (PubChem CID 130747310) has the molecular formula C9H6Br2ClN3 and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole
PubChem CID130747310
Molecular FormulaC9H6Br2ClN3
Molecular Weight351.43 g/mol
Exact Mass348.86
IUPAC Name1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole
SMILESClc1cc(Br)cc(-n2nncc2CBr)c1
InChIInChI=1S/C9H6Br2ClN3/c10-4-9-5-13-14-15(9)8-2-6(11)1-7(12)3-8/h1-3,5H,4H2
InChIKeyQZCDVQRWMGXOOO-UHFFFAOYSA-N
XLogP3.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.58
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

1-(3-bromo-4-chlorophenyl)-5-(bromomethyl)triazole
CID 130566447
1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole
CID 130566437
5-(bromomethyl)-1-(2,4-dichlorophenyl)triazole
CID 130171318
[3-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82195618
1-(3-bromophenyl)-5-chlorotriazole
CID 115048343
1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167329
2-[3-(3-chlorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167260
2-[3-(4-bromophenyl)triazol-4-yl]ethanol
CID 117167313
3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167278
3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid
CID 107370229
N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107618313
3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167426

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole (CID 130747310) is 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole is Clc1cc(Br)cc(-n2nncc2CBr)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole?
The InChIKey is QZCDVQRWMGXOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2ClN3/c10-4-9-5-13-14-15(9)8-2-6(11)1-7(12)3-8/h1-3,5H,4H2.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole?
1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole has a molecular weight of 351.43 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-5-(bromomethyl)triazole is sourced from PubChem (CID 130747310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).