5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole

C14H18BrN3 — CID 66042511

IUPAC5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole
SMILESCc1cccc(CC(CBr)Cc2ncnn2C)c1
InChIInChI=1S/C14H18BrN3/c1-11-4-3-5-12(6-11)7-13(9-15)8-14-16-10-17-18(14)2/h3-6,10,13H,7-9H2,1-2H3
InChIKeyIXQLYXSXXTUSBY-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.92
Rot. Bonds5

About 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole

5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole (PubChem CID 66042511) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole
PubChem CID66042511
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole
SMILESCc1cccc(CC(CBr)Cc2ncnn2C)c1
InChIInChI=1S/C14H18BrN3/c1-11-4-3-5-12(6-11)7-13(9-15)8-14-16-10-17-18(14)2/h3-6,10,13H,7-9H2,1-2H3
InChIKeyIXQLYXSXXTUSBY-UHFFFAOYSA-N
XLogP2.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.92
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

5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole
CID 66042710
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole
CID 66043454
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
CID 66033927
3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
CID 104813345
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole
CID 112645336
1-(3-methylphenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66086798
2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene
CID 66041103
1-[2-(bromomethyl)decyl]-3-methylbenzene
CID 66043712
1-[2-(bromomethyl)octyl]-3-methylbenzene
CID 66040903
1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole (CID 66042511) is 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole is Cc1cccc(CC(CBr)Cc2ncnn2C)c1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
The InChIKey is IXQLYXSXXTUSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-11-4-3-5-12(6-11)7-13(9-15)8-14-16-10-17-18(14)2/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole has a molecular weight of 308.22 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 66042511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).