1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone

C11H11BrN4O2 — CID 706158

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2cnnc2N)c(Br)c1
InChIInChI=1S/C11H11BrN4O2/c1-7-2-3-9(8(12)4-7)18-5-10(17)16-6-14-15-11(16)13/h2-4,6H,5H2,1H3,(H2,13,15)
InChIKeyAEEDMFIDTQVEHG-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.65
Rot. Bonds3

About 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone

1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone (PubChem CID 706158) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone
PubChem CID706158
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2cnnc2N)c(Br)c1
InChIInChI=1S/C11H11BrN4O2/c1-7-2-3-9(8(12)4-7)18-5-10(17)16-6-14-15-11(16)13/h2-4,6H,5H2,1H3,(H2,13,15)
InChIKeyAEEDMFIDTQVEHG-UHFFFAOYSA-N
XLogP1.65
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone (CID 706158) is 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)n2cnnc2N)c(Br)c1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone?
The InChIKey is AEEDMFIDTQVEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-7-2-3-9(8(12)4-7)18-5-10(17)16-6-14-15-11(16)13/h2-4,6H,5H2,1H3,(H2,13,15).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone?
1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone has a molecular weight of 311.14 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-2-(2-bromo-4-methylphenoxy)ethanone is sourced from PubChem (CID 706158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).