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

C6H8Br2N4O — CID 40724238

IUPAC2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide
SMILESCCNC(=O)Cn1nc(Br)nc1Br
InChIInChI=1S/C6H8Br2N4O/c1-2-9-4(13)3-12-6(8)10-5(7)11-12/h2-3H2,1H3,(H,9,13)
InChIKeyKZGUAWSGJNOZER-UHFFFAOYSA-N
MW311.97 g/mol
LogP0.94
Rot. Bonds3

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

2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide (PubChem CID 40724238) has the molecular formula C6H8Br2N4O and a molecular weight of 311.97 g/mol. Its IUPAC name is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide
PubChem CID40724238
Molecular FormulaC6H8Br2N4O
Molecular Weight311.97 g/mol
Exact Mass309.91
IUPAC Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide
SMILESCCNC(=O)Cn1nc(Br)nc1Br
InChIInChI=1S/C6H8Br2N4O/c1-2-9-4(13)3-12-6(8)10-5(7)11-12/h2-3H2,1H3,(H,9,13)
InChIKeyKZGUAWSGJNOZER-UHFFFAOYSA-N
XLogP0.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.97
LogP ≤ 50.94
H-Bond Donors ≤ 51
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-ethylacetamide?
The IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide (CID 40724238) is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide?
The canonical SMILES for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide is CCNC(=O)Cn1nc(Br)nc1Br.
What is the InChIKey of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide?
The InChIKey is KZGUAWSGJNOZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2N4O/c1-2-9-4(13)3-12-6(8)10-5(7)11-12/h2-3H2,1H3,(H,9,13).
What are the key properties of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide?
2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-ethylacetamide has a molecular weight of 311.97 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 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-ethylacetamide is sourced from PubChem (CID 40724238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).