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

C14H18ClN3 — CID 66033927

IUPAC5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(CC(CCl)Cc2ncnn2C)cc1
InChIInChI=1S/C14H18ClN3/c1-11-3-5-12(6-4-11)7-13(9-15)8-14-16-10-17-18(14)2/h3-6,10,13H,7-9H2,1-2H3
InChIKeyVTCJEWQXSAQAAX-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.76
Rot. Bonds5

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

5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole (PubChem CID 66033927) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
PubChem CID66033927
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(CC(CCl)Cc2ncnn2C)cc1
InChIInChI=1S/C14H18ClN3/c1-11-3-5-12(6-4-11)7-13(9-15)8-14-16-10-17-18(14)2/h3-6,10,13H,7-9H2,1-2H3
InChIKeyVTCJEWQXSAQAAX-UHFFFAOYSA-N
XLogP2.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole
CID 66042511
3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]furan
CID 83183227
5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
CID 79448082
5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole
CID 66043454
3-chloro-4-[2-(chloromethyl)-3-(4-methylphenyl)propyl]pyridine
CID 66034144
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
CID 66034582
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
CID 66034116
1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-4-methylbenzene
CID 112592406
[1-(2,4-dimethylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105316455

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole (CID 66033927) is 5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole is Cc1ccc(CC(CCl)Cc2ncnn2C)cc1.
What is the InChIKey of 5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
The InChIKey is VTCJEWQXSAQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-11-3-5-12(6-4-11)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-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole has a molecular weight of 263.77 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 66033927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).