2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide

C14H17BrN4O2 — CID 1119557

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C14H17BrN4O2/c1-14(2,3)10-6-9(15)4-5-11(10)21-7-12(20)18-13-16-8-17-19-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyFIJAKGILZZNRAL-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.88
Rot. Bonds4

About 2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide

2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 1119557) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID1119557
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C14H17BrN4O2/c1-14(2,3)10-6-9(15)4-5-11(10)21-7-12(20)18-13-16-8-17-19-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyFIJAKGILZZNRAL-UHFFFAOYSA-N
XLogP2.88
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(4-bromo-2,5-dimethylphenoxy)-N-4H-1,2,4-triazol-4-ylacetamide
CID 1253774
2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 2953838
2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 682757

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 1119557) is 2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide is CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ncn[nH]1.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is FIJAKGILZZNRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-14(2,3)10-6-9(15)4-5-11(10)21-7-12(20)18-13-16-8-17-19-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 353.22 g/mol, XLogP of 2.88, 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-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 1119557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).