1-(2-bromophenyl)-5-(chloromethyl)triazole

C9H7BrClN3 — CID 107450875

IUPAC1-(2-bromophenyl)-5-(chloromethyl)triazole
SMILESClCc1cnnn1-c1ccccc1Br
InChIInChI=1S/C9H7BrClN3/c10-8-3-1-2-4-9(8)14-7(5-11)6-12-13-14/h1-4,6H,5H2
InChIKeyXACPWJOGZSRGDD-UHFFFAOYSA-N
MW272.53 g/mol
LogP2.77
Rot. Bonds2

About 1-(2-bromophenyl)-5-(chloromethyl)triazole

1-(2-bromophenyl)-5-(chloromethyl)triazole (PubChem CID 107450875) has the molecular formula C9H7BrClN3 and a molecular weight of 272.53 g/mol. Its IUPAC name is 1-(2-bromophenyl)-5-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-5-(chloromethyl)triazole
PubChem CID107450875
Molecular FormulaC9H7BrClN3
Molecular Weight272.53 g/mol
Exact Mass270.95
IUPAC Name1-(2-bromophenyl)-5-(chloromethyl)triazole
SMILESClCc1cnnn1-c1ccccc1Br
InChIInChI=1S/C9H7BrClN3/c10-8-3-1-2-4-9(8)14-7(5-11)6-12-13-14/h1-4,6H,5H2
InChIKeyXACPWJOGZSRGDD-UHFFFAOYSA-N
XLogP2.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.53
LogP ≤ 52.77
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-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole
CID 107450953
3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167152
1-(2-bromophenyl)-5-phenyltriazole
CID 102046608
1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole
CID 107450960
5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole
CID 107450868
[5-bromo-1-(2-bromophenyl)pyrazol-4-yl]methanol
CID 77174643
5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole
CID 56772051
N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451783
2-[3-(2-methylphenyl)triazol-4-yl]ethanol
CID 117167047
1-(2-bromophenyl)triazolo[4,5-c]pyridine
CID 117159503
1-(2-bromophenyl)-5-chloropyrazol-4-amine
CID 115050693
1-(4-bromo-2-chlorophenyl)-5-(bromomethyl)triazole
CID 130566437

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-5-(chloromethyl)triazole?
The IUPAC name of 1-(2-bromophenyl)-5-(chloromethyl)triazole (CID 107450875) is 1-(2-bromophenyl)-5-(chloromethyl)triazole.
What is the SMILES notation for 1-(2-bromophenyl)-5-(chloromethyl)triazole?
The canonical SMILES for 1-(2-bromophenyl)-5-(chloromethyl)triazole is ClCc1cnnn1-c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-5-(chloromethyl)triazole?
The InChIKey is XACPWJOGZSRGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3/c10-8-3-1-2-4-9(8)14-7(5-11)6-12-13-14/h1-4,6H,5H2.
What are the key properties of 1-(2-bromophenyl)-5-(chloromethyl)triazole?
1-(2-bromophenyl)-5-(chloromethyl)triazole has a molecular weight of 272.53 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-5-(chloromethyl)triazole is sourced from PubChem (CID 107450875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).