4-bromo-5-(chloromethyl)-2-methyltriazole

C4H5BrClN3 — CID 155858661

IUPAC4-bromo-5-(chloromethyl)-2-methyltriazole
SMILESCn1nc(Br)c(CCl)n1
InChIInChI=1S/C4H5BrClN3/c1-9-7-3(2-6)4(5)8-9/h2H2,1H3
InChIKeyVPUBXOORODGDEH-UHFFFAOYSA-N
MW210.46 g/mol
LogP1.32
Rot. Bonds1

About 4-bromo-5-(chloromethyl)-2-methyltriazole

4-bromo-5-(chloromethyl)-2-methyltriazole (PubChem CID 155858661) has the molecular formula C4H5BrClN3 and a molecular weight of 210.46 g/mol. Its IUPAC name is 4-bromo-5-(chloromethyl)-2-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-(chloromethyl)-2-methyltriazole
PubChem CID155858661
Molecular FormulaC4H5BrClN3
Molecular Weight210.46 g/mol
Exact Mass208.94
IUPAC Name4-bromo-5-(chloromethyl)-2-methyltriazole
SMILESCn1nc(Br)c(CCl)n1
InChIInChI=1S/C4H5BrClN3/c1-9-7-3(2-6)4(5)8-9/h2H2,1H3
InChIKeyVPUBXOORODGDEH-UHFFFAOYSA-N
XLogP1.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.46
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(chloromethyl)-2-methyltriazole?
The IUPAC name of 4-bromo-5-(chloromethyl)-2-methyltriazole (CID 155858661) is 4-bromo-5-(chloromethyl)-2-methyltriazole.
What is the SMILES notation for 4-bromo-5-(chloromethyl)-2-methyltriazole?
The canonical SMILES for 4-bromo-5-(chloromethyl)-2-methyltriazole is Cn1nc(Br)c(CCl)n1.
What is the InChIKey of 4-bromo-5-(chloromethyl)-2-methyltriazole?
The InChIKey is VPUBXOORODGDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrClN3/c1-9-7-3(2-6)4(5)8-9/h2H2,1H3.
What are the key properties of 4-bromo-5-(chloromethyl)-2-methyltriazole?
4-bromo-5-(chloromethyl)-2-methyltriazole has a molecular weight of 210.46 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(chloromethyl)-2-methyltriazole is sourced from PubChem (CID 155858661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).