methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate

C16H12BrN3O2 — CID 1364759

IUPACmethyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ncnc2-c2cccc(Br)c2)cc1
InChIInChI=1S/C16H12BrN3O2/c1-22-16(21)11-5-7-14(8-6-11)20-15(18-10-19-20)12-3-2-4-13(17)9-12/h2-10H,1H3
InChIKeyAXYIGKRQJLNDFI-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.48
Rot. Bonds3

About methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate

methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate (PubChem CID 1364759) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate
PubChem CID1364759
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC Namemethyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ncnc2-c2cccc(Br)c2)cc1
InChIInChI=1S/C16H12BrN3O2/c1-22-16(21)11-5-7-14(8-6-11)20-15(18-10-19-20)12-3-2-4-13(17)9-12/h2-10H,1H3
InChIKeyAXYIGKRQJLNDFI-UHFFFAOYSA-N
XLogP3.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate (CID 1364759) is methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate is COC(=O)c1ccc(-n2ncnc2-c2cccc(Br)c2)cc1.
What is the InChIKey of methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate?
The InChIKey is AXYIGKRQJLNDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c1-22-16(21)11-5-7-14(8-6-11)20-15(18-10-19-20)12-3-2-4-13(17)9-12/h2-10H,1H3.
What are the key properties of methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate?
methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate has a molecular weight of 358.20 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate is sourced from PubChem (CID 1364759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).