3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole

C10H9BrClN3 — CID 115398416

IUPAC3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C10H9BrClN3/c1-15-9(6-12)13-14-10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyOFXBTXUVBLUNHV-UHFFFAOYSA-N
MW286.56 g/mol
LogP2.98
Rot. Bonds2

About 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole

3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole (PubChem CID 115398416) has the molecular formula C10H9BrClN3 and a molecular weight of 286.56 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
PubChem CID115398416
Molecular FormulaC10H9BrClN3
Molecular Weight286.56 g/mol
Exact Mass284.97
IUPAC Name3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C10H9BrClN3/c1-15-9(6-12)13-14-10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyOFXBTXUVBLUNHV-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole (CID 115398416) is 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole is Cn1c(CCl)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The InChIKey is OFXBTXUVBLUNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN3/c1-15-9(6-12)13-14-10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole has a molecular weight of 286.56 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115398416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).