2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide

C12H13BrN4O3 — CID 104817589

IUPAC2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
SMILESCCOc1n[nH]c(NC(=O)COc2cccc(Br)c2)n1
InChIInChI=1S/C12H13BrN4O3/c1-2-19-12-15-11(16-17-12)14-10(18)7-20-9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyLRPCMSSYXSDALJ-UHFFFAOYSA-N
MW341.17 g/mol
LogP1.98
Rot. Bonds6

About 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide

2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 104817589) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
PubChem CID104817589
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
SMILESCCOc1n[nH]c(NC(=O)COc2cccc(Br)c2)n1
InChIInChI=1S/C12H13BrN4O3/c1-2-19-12-15-11(16-17-12)14-10(18)7-20-9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyLRPCMSSYXSDALJ-UHFFFAOYSA-N
XLogP1.98
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104818243
2-(3-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 698938
2-(3-bromophenoxy)-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 112691197
2-(3-bromophenoxy)-N-(5-propyl-1H-pyrazol-3-yl)acetamide
CID 115621179
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-phenoxyacetamide
CID 83093509
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-(3-nitrophenoxy)acetamide
CID 83090279
2-(2-chloro-4-fluorophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104817403
2-(3-bromophenoxy)-N-(3-ethylphenyl)acetamide
CID 7935227
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
2-(3-bromophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 7638236
4-bromo-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1-methylpyrrole-2-carboxamide
CID 113456488
N-(4-acetyl-1,3-thiazol-2-yl)-2-(3-bromophenoxy)acetamide
CID 9451872

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide (CID 104817589) is 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide is CCOc1n[nH]c(NC(=O)COc2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is LRPCMSSYXSDALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c1-2-19-12-15-11(16-17-12)14-10(18)7-20-9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide?
2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 341.17 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 104817589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).