2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide

C12H13BrN4O2 — CID 1253774

IUPAC2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide
SMILESCc1cc(OCC(=O)Nn2cnnc2)c(C)cc1Br
InChIInChI=1S/C12H13BrN4O2/c1-8-4-11(9(2)3-10(8)13)19-5-12(18)16-17-6-14-15-7-17/h3-4,6-7H,5H2,1-2H3,(H,16,18)
InChIKeyRVFBNIVONCVCKY-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.81
Rot. Bonds4

About 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide

2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide (PubChem CID 1253774) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide
PubChem CID1253774
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide
SMILESCc1cc(OCC(=O)Nn2cnnc2)c(C)cc1Br
InChIInChI=1S/C12H13BrN4O2/c1-8-4-11(9(2)3-10(8)13)19-5-12(18)16-17-6-14-15-7-17/h3-4,6-7H,5H2,1-2H3,(H,16,18)
InChIKeyRVFBNIVONCVCKY-UHFFFAOYSA-N
XLogP1.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide (CID 1253774) is 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide is Cc1cc(OCC(=O)Nn2cnnc2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is RVFBNIVONCVCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-8-4-11(9(2)3-10(8)13)19-5-12(18)16-17-6-14-15-7-17/h3-4,6-7H,5H2,1-2H3,(H,16,18).
What are the key properties of 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide?
2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 325.17 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 1253774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).