4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole

C17H13ClF3N3 — CID 56769774

IUPAC4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole
SMILESCc1ccc(-c2c(CCl)nnn2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3/c1-11-6-8-12(9-7-11)16-14(10-18)22-23-24(16)15-5-3-2-4-13(15)17(19,20)21/h2-9H,10H2,1H3
InChIKeyZPOVSXKSLHBYOR-UHFFFAOYSA-N
MW351.76 g/mol
LogP5.00
Rot. Bonds3

About 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole

4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole (PubChem CID 56769774) has the molecular formula C17H13ClF3N3 and a molecular weight of 351.76 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole
PubChem CID56769774
Molecular FormulaC17H13ClF3N3
Molecular Weight351.76 g/mol
Exact Mass351.08
IUPAC Name4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole
SMILESCc1ccc(-c2c(CCl)nnn2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3/c1-11-6-8-12(9-7-11)16-14(10-18)22-23-24(16)15-5-3-2-4-13(15)17(19,20)21/h2-9H,10H2,1H3
InChIKeyZPOVSXKSLHBYOR-UHFFFAOYSA-N
XLogP5.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.76
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole (CID 56769774) is 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole is Cc1ccc(-c2c(CCl)nnn2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole?
The InChIKey is ZPOVSXKSLHBYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3/c1-11-6-8-12(9-7-11)16-14(10-18)22-23-24(16)15-5-3-2-4-13(15)17(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole?
4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole has a molecular weight of 351.76 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 56769774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).