2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide

C11H11BrN4O2 — CID 660879

IUPAC2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide
SMILESCc1cc(OCC(=O)Nn2cnnc2)ccc1Br
InChIInChI=1S/C11H11BrN4O2/c1-8-4-9(2-3-10(8)12)18-5-11(17)15-16-6-13-14-7-16/h2-4,6-7H,5H2,1H3,(H,15,17)
InChIKeyGBHXBOIAVYXQQA-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.50
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide

2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide (PubChem CID 660879) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide
PubChem CID660879
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide
SMILESCc1cc(OCC(=O)Nn2cnnc2)ccc1Br
InChIInChI=1S/C11H11BrN4O2/c1-8-4-9(2-3-10(8)12)18-5-11(17)15-16-6-13-14-7-16/h2-4,6-7H,5H2,1H3,(H,15,17)
InChIKeyGBHXBOIAVYXQQA-UHFFFAOYSA-N
XLogP1.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide
CID 814698
2-(2-bromo-4-ethylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 7375770
2-(2-bromo-4-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 719106
2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 15991434
2-(4-bromo-2,5-dimethylphenoxy)-N-4H-1,2,4-triazol-4-ylacetamide
CID 1253774
2-(1-bromonaphthalen-2-yl)oxy-N-(1,2,4-triazol-4-yl)acetamide
CID 2216508
2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]acetohydrazide
CID 4779956
2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 718673
2-(4-bromo-3-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 1278249
2-(4-bromo-2,5-dimethylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 1255293
2-(3-methylphenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 698940
2-(3,5-dimethylphenoxy)-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 774434

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide (CID 660879) is 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide is Cc1cc(OCC(=O)Nn2cnnc2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is GBHXBOIAVYXQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-8-4-9(2-3-10(8)12)18-5-11(17)15-16-6-13-14-7-16/h2-4,6-7H,5H2,1H3,(H,15,17).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide?
2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 311.14 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 660879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).