3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole

C16H13ClFN3 — CID 83968006

IUPAC3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CCl)n2-c2ccccc2F)cc1
InChIInChI=1S/C16H13ClFN3/c1-11-6-8-12(9-7-11)16-20-19-15(10-17)21(16)14-5-3-2-4-13(14)18/h2-9H,10H2,1H3
InChIKeyGQHMOXXAVOCVRA-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.12
Rot. Bonds3

About 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole

3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole (PubChem CID 83968006) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole
PubChem CID83968006
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CCl)n2-c2ccccc2F)cc1
InChIInChI=1S/C16H13ClFN3/c1-11-6-8-12(9-7-11)16-20-19-15(10-17)21(16)14-5-3-2-4-13(14)18/h2-9H,10H2,1H3
InChIKeyGQHMOXXAVOCVRA-UHFFFAOYSA-N
XLogP4.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.12
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-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 83968157
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
4-(2-fluorophenyl)-3-methyl-5-phenyl-1,2,4-triazole
CID 50993662
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
2-(2-chloroethyl)-1-(2-fluorophenyl)-5-methylbenzimidazole
CID 43666918
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397456
3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline
CID 71762542
3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 107958172
3-(chloromethyl)-1-(2-fluorophenyl)-5-methylpyrazole
CID 82128124

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole (CID 83968006) is 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-c2nnc(CCl)n2-c2ccccc2F)cc1.
What is the InChIKey of 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is GQHMOXXAVOCVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c1-11-6-8-12(9-7-11)16-20-19-15(10-17)21(16)14-5-3-2-4-13(14)18/h2-9H,10H2,1H3.
What are the key properties of 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 301.75 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 83968006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).