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

C13H15BrN4O2 — CID 15991434

IUPAC2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2ncn[nH]2)c(C)c(C)c1Br
InChIInChI=1S/C13H15BrN4O2/c1-7-4-10(8(2)9(3)12(7)14)20-5-11(19)17-13-15-6-16-18-13/h4,6H,5H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyKDKPGIRUOACYKT-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.51
Rot. Bonds4

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

2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 15991434) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID15991434
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2ncn[nH]2)c(C)c(C)c1Br
InChIInChI=1S/C13H15BrN4O2/c1-7-4-10(8(2)9(3)12(7)14)20-5-11(19)17-13-15-6-16-18-13/h4,6H,5H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyKDKPGIRUOACYKT-UHFFFAOYSA-N
XLogP2.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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-3-methylphenoxy)-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 660879
2-(4-bromo-2,5-dimethylphenoxy)-N-4H-1,2,4-triazol-4-ylacetamide
CID 1253774
2-(2-bromo-4-propan-2-ylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 848247
Cambridge id 7331780
CID 887611
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 15991434) is 2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide is Cc1cc(OCC(=O)Nc2ncn[nH]2)c(C)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is KDKPGIRUOACYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-7-4-10(8(2)9(3)12(7)14)20-5-11(19)17-13-15-6-16-18-13/h4,6H,5H2,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 339.19 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 15991434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).