2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide

C11H11BrN4O2 — CID 1278249

IUPAC2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2ncn[nH]2)ccc1Br
InChIInChI=1S/C11H11BrN4O2/c1-7-4-8(2-3-9(7)12)18-5-10(17)15-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H2,13,14,15,16,17)
InChIKeyVDSMXRFTXIUFFG-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.89
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide

2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 1278249) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID1278249
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2ncn[nH]2)ccc1Br
InChIInChI=1S/C11H11BrN4O2/c1-7-4-8(2-3-9(7)12)18-5-10(17)15-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H2,13,14,15,16,17)
InChIKeyVDSMXRFTXIUFFG-UHFFFAOYSA-N
XLogP1.89
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 704205
2-Phenoxy-N-(4H-[1,2,4]triazol-3-yl)-acetamide
CID 555301
2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 1119557
2-(2,6-dimethylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 650512
2-(4-ethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 698942
2-(2-Tert-butylphenoxy)-N-(4H-1,2,4-triazol-3-YL)acetamide
CID 719144
2-(2-bromo-4-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide
CID 814698
2-[(1-bromo-2-naphthyl)oxy]-N-4H-1,2,4-triazol-3-ylacetamide
CID 2215917
2-(2-bromo-4-ethylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 7375770
2-(2,3-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 674929
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 1278249) is 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide is Cc1cc(OCC(=O)Nc2ncn[nH]2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is VDSMXRFTXIUFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-7-4-8(2-3-9(7)12)18-5-10(17)15-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 311.14 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 1278249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).