[2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone

C18H12BrClF3N3O — CID 57190434

IUPAC[2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone
SMILESCC1=NC(CBr)(c2ccc(C(F)(F)F)cc2C(=O)c2ccccc2Cl)N=N1
InChIInChI=1S/C18H12BrClF3N3O/c1-10-24-17(9-19,26-25-10)14-7-6-11(18(21,22)23)8-13(14)16(27)12-4-2-3-5-15(12)20/h2-8H,9H2,1H3
InChIKeyGIVYVIJIOHNERT-UHFFFAOYSA-N
MW458.67 g/mol
LogP6.02
Rot. Bonds4

About [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone

[2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone (PubChem CID 57190434) has the molecular formula C18H12BrClF3N3O and a molecular weight of 458.67 g/mol. Its IUPAC name is [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone
PubChem CID57190434
Molecular FormulaC18H12BrClF3N3O
Molecular Weight458.67 g/mol
Exact Mass456.98
IUPAC Name[2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone
SMILESCC1=NC(CBr)(c2ccc(C(F)(F)F)cc2C(=O)c2ccccc2Cl)N=N1
InChIInChI=1S/C18H12BrClF3N3O/c1-10-24-17(9-19,26-25-10)14-7-6-11(18(21,22)23)8-13(14)16(27)12-4-2-3-5-15(12)20/h2-8H,9H2,1H3
InChIKeyGIVYVIJIOHNERT-UHFFFAOYSA-N
XLogP6.02
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone?
The IUPAC name of [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone (CID 57190434) is [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone is CC1=NC(CBr)(c2ccc(C(F)(F)F)cc2C(=O)c2ccccc2Cl)N=N1.
What is the InChIKey of [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone?
The InChIKey is GIVYVIJIOHNERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3N3O/c1-10-24-17(9-19,26-25-10)14-7-6-11(18(21,22)23)8-13(14)16(27)12-4-2-3-5-15(12)20/h2-8H,9H2,1H3.
What are the key properties of [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone?
[2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone has a molecular weight of 458.67 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 57190434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).