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

C17H24ClN3 — CID 66049674

IUPAC5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCc1ccccc1CC(CCl)Cc1ncnn1CC(C)C
InChIInChI=1S/C17H24ClN3/c1-13(2)11-21-17(19-12-20-21)9-15(10-18)8-16-7-5-4-6-14(16)3/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyXWWMDUHVZMQIRH-UHFFFAOYSA-N
MW305.85 g/mol
LogP3.88
Rot. Bonds7

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

5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole (PubChem CID 66049674) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
PubChem CID66049674
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCc1ccccc1CC(CCl)Cc1ncnn1CC(C)C
InChIInChI=1S/C17H24ClN3/c1-13(2)11-21-17(19-12-20-21)9-15(10-18)8-16-7-5-4-6-14(16)3/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyXWWMDUHVZMQIRH-UHFFFAOYSA-N
XLogP3.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.88
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-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole
CID 66049041
5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 104846419
2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79423998
4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 66048595
1-(2,5-dimethylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 115814360
1-chloro-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049897
5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 115956585
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
1-(3-chloro-2-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 107103397
1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999957
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole (CID 66049674) is 5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole is Cc1ccccc1CC(CCl)Cc1ncnn1CC(C)C.
What is the InChIKey of 5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is XWWMDUHVZMQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-13(2)11-21-17(19-12-20-21)9-15(10-18)8-16-7-5-4-6-14(16)3/h4-7,12-13,15H,8-11H2,1-3H3.
What are the key properties of 5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 305.85 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 66049674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).