ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate

C13H14BrN3O3 — CID 1487802

IUPACethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C13H14BrN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyHVBBQXYUUJISKI-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.67
Rot. Bonds4

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

ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 1487802) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID1487802
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Nameethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C13H14BrN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyHVBBQXYUUJISKI-UHFFFAOYSA-N
XLogP1.67
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (CID 1487802) is ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(C)n(-c2ccc(Br)cc2)c1=O.
What is the InChIKey of ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is HVBBQXYUUJISKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 340.18 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 1487802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).