4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole

C14H18BrN3 — CID 107058130

IUPAC4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole
SMILESCc1ccc(CC(CBr)Cc2cn(C)nn2)cc1
InChIInChI=1S/C14H18BrN3/c1-11-3-5-12(6-4-11)7-13(9-15)8-14-10-18(2)17-16-14/h3-6,10,13H,7-9H2,1-2H3
InChIKeyXGSPZEBQPPTLDH-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.92
Rot. Bonds5

About 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole

4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole (PubChem CID 107058130) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole
PubChem CID107058130
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole
SMILESCc1ccc(CC(CBr)Cc2cn(C)nn2)cc1
InChIInChI=1S/C14H18BrN3/c1-11-3-5-12(6-4-11)7-13(9-15)8-14-10-18(2)17-16-14/h3-6,10,13H,7-9H2,1-2H3
InChIKeyXGSPZEBQPPTLDH-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

4-[2-(bromomethyl)pentyl]-1-methyltriazole
CID 107058112
4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
CID 107058155
2-[(4-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107052817
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107052956
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357
4-(4-methylphenyl)-1-(1-methyltriazol-4-yl)-N-propylbutan-2-amine
CID 107064323
4-[3-bromo-2-(2-methylphenyl)propyl]-1-methyltriazole
CID 107058173
2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052862
1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107047903
2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053010
1-(4-methoxyphenyl)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107047720

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole?
The IUPAC name of 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole (CID 107058130) is 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole?
The canonical SMILES for 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole is Cc1ccc(CC(CBr)Cc2cn(C)nn2)cc1.
What is the InChIKey of 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole?
The InChIKey is XGSPZEBQPPTLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-11-3-5-12(6-4-11)7-13(9-15)8-14-10-18(2)17-16-14/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole?
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole 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 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole is sourced from PubChem (CID 107058130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).