[5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate

C19H18BrN3O3 — CID 18693125

IUPAC[5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nc(-c2cc(CBr)ccc2-c2ccccc2)n(C)n1
InChIInChI=1S/C19H18BrN3O3/c1-3-25-19(24)26-18-21-17(23(2)22-18)16-11-13(12-20)9-10-15(16)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyPVEMAKSXCZPHJT-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.58
Rot. Bonds5

About [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate

[5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate (PubChem CID 18693125) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate
PubChem CID18693125
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name[5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nc(-c2cc(CBr)ccc2-c2ccccc2)n(C)n1
InChIInChI=1S/C19H18BrN3O3/c1-3-25-19(24)26-18-21-17(23(2)22-18)16-11-13(12-20)9-10-15(16)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyPVEMAKSXCZPHJT-UHFFFAOYSA-N
XLogP4.58
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate?
The IUPAC name of [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate (CID 18693125) is [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate.
What is the SMILES notation for [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate?
The canonical SMILES for [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate is CCOC(=O)Oc1nc(-c2cc(CBr)ccc2-c2ccccc2)n(C)n1.
What is the InChIKey of [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate?
The InChIKey is PVEMAKSXCZPHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-3-25-19(24)26-18-21-17(23(2)22-18)16-11-13(12-20)9-10-15(16)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate?
[5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate has a molecular weight of 416.28 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(bromomethyl)-2-phenylphenyl]-1-methyl-1,2,4-triazol-3-yl] ethyl carbonate is sourced from PubChem (CID 18693125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).