2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone

C20H18BrN3O5 — CID 46929959

IUPAC2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone
SMILESCOc1cc(C(=O)c2ccc(C(=O)CBr)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C20H18BrN3O5/c1-27-17-7-13(8-18(28-2)20(17)29-3)19(26)14-5-4-12(16(25)9-21)6-15(14)24-11-22-10-23-24/h4-8,10-11H,9H2,1-3H3
InChIKeyYOCSGNCPHOVVFK-UHFFFAOYSA-N
MW460.28 g/mol
LogP3.10
Rot. Bonds8

About 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone

2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone (PubChem CID 46929959) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone
PubChem CID46929959
Molecular FormulaC20H18BrN3O5
Molecular Weight460.28 g/mol
Exact Mass459.04
IUPAC Name2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone
SMILESCOc1cc(C(=O)c2ccc(C(=O)CBr)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C20H18BrN3O5/c1-27-17-7-13(8-18(28-2)20(17)29-3)19(26)14-5-4-12(16(25)9-21)6-15(14)24-11-22-10-23-24/h4-8,10-11H,9H2,1-3H3
InChIKeyYOCSGNCPHOVVFK-UHFFFAOYSA-N
XLogP3.10
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone (CID 46929959) is 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone is COc1cc(C(=O)c2ccc(C(=O)CBr)cc2-n2cncn2)cc(OC)c1OC.
What is the InChIKey of 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone?
The InChIKey is YOCSGNCPHOVVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c1-27-17-7-13(8-18(28-2)20(17)29-3)19(26)14-5-4-12(16(25)9-21)6-15(14)24-11-22-10-23-24/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone?
2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone has a molecular weight of 460.28 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone is sourced from PubChem (CID 46929959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).