2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide

C8H12Br2N4O — CID 9420611

IUPAC2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1nc(Br)nc1Br
InChIInChI=1S/C8H12Br2N4O/c1-3-13(4-2)6(15)5-14-8(10)11-7(9)12-14/h3-5H2,1-2H3
InChIKeyYTUYGIIKUXBCJC-UHFFFAOYSA-N
MW340.02 g/mol
LogP1.67
Rot. Bonds4

About 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide

2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide (PubChem CID 9420611) has the molecular formula C8H12Br2N4O and a molecular weight of 340.02 g/mol. Its IUPAC name is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide
PubChem CID9420611
Molecular FormulaC8H12Br2N4O
Molecular Weight340.02 g/mol
Exact Mass337.94
IUPAC Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1nc(Br)nc1Br
InChIInChI=1S/C8H12Br2N4O/c1-3-13(4-2)6(15)5-14-8(10)11-7(9)12-14/h3-5H2,1-2H3
InChIKeyYTUYGIIKUXBCJC-UHFFFAOYSA-N
XLogP1.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide?
The IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide (CID 9420611) is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide.
What is the SMILES notation for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide?
The canonical SMILES for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide is CCN(CC)C(=O)Cn1nc(Br)nc1Br.
What is the InChIKey of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide?
The InChIKey is YTUYGIIKUXBCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2N4O/c1-3-13(4-2)6(15)5-14-8(10)11-7(9)12-14/h3-5H2,1-2H3.
What are the key properties of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide?
2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide has a molecular weight of 340.02 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N,N-diethylacetamide is sourced from PubChem (CID 9420611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).