3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole

C15H20ClN3 — CID 83968209

IUPAC3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cc(C)cc(-n2c(CCl)nnc2CC(C)C)c1
InChIInChI=1S/C15H20ClN3/c1-10(2)5-14-17-18-15(9-16)19(14)13-7-11(3)6-12(4)8-13/h6-8,10H,5,9H2,1-4H3
InChIKeyPDNYPENEHDRGQU-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.82
Rot. Bonds4

About 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole

3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole (PubChem CID 83968209) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole
PubChem CID83968209
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cc(C)cc(-n2c(CCl)nnc2CC(C)C)c1
InChIInChI=1S/C15H20ClN3/c1-10(2)5-14-17-18-15(9-16)19(14)13-7-11(3)6-12(4)8-13/h6-8,10H,5,9H2,1-4H3
InChIKeyPDNYPENEHDRGQU-UHFFFAOYSA-N
XLogP3.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.82
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

3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968081
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole
CID 115509139
5-(chloromethyl)-1-(3-fluoro-5-methylphenyl)tetrazole
CID 79049286
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054
3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole
CID 83968053
2-(chloromethyl)-3-(3,5-dimethylphenyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322665
5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79284171
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 115397522
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 83968006
2-(chloromethyl)-6,7-difluoro-1-(3-fluoro-5-methylphenyl)benzimidazole
CID 79046056

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole (CID 83968209) is 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole is Cc1cc(C)cc(-n2c(CCl)nnc2CC(C)C)c1.
What is the InChIKey of 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is PDNYPENEHDRGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-10(2)5-14-17-18-15(9-16)19(14)13-7-11(3)6-12(4)8-13/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 277.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 83968209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).