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

C5H6Br2N4O — CID 39916893

IUPAC2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide
SMILESCNC(=O)Cn1nc(Br)nc1Br
InChIInChI=1S/C5H6Br2N4O/c1-8-3(12)2-11-5(7)9-4(6)10-11/h2H2,1H3,(H,8,12)
InChIKeyRAQBNSAJUAJCKH-UHFFFAOYSA-N
MW297.94 g/mol
LogP0.55
Rot. Bonds2

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

2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide (PubChem CID 39916893) has the molecular formula C5H6Br2N4O and a molecular weight of 297.94 g/mol. Its IUPAC name is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide
PubChem CID39916893
Molecular FormulaC5H6Br2N4O
Molecular Weight297.94 g/mol
Exact Mass295.89
IUPAC Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide
SMILESCNC(=O)Cn1nc(Br)nc1Br
InChIInChI=1S/C5H6Br2N4O/c1-8-3(12)2-11-5(7)9-4(6)10-11/h2H2,1H3,(H,8,12)
InChIKeyRAQBNSAJUAJCKH-UHFFFAOYSA-N
XLogP0.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.94
LogP ≤ 50.55
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-methylacetamide?
The IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide (CID 39916893) is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide is CNC(=O)Cn1nc(Br)nc1Br.
What is the InChIKey of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide?
The InChIKey is RAQBNSAJUAJCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br2N4O/c1-8-3(12)2-11-5(7)9-4(6)10-11/h2H2,1H3,(H,8,12).
What are the key properties of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide?
2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide has a molecular weight of 297.94 g/mol, XLogP of 0.55, 2 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-methylacetamide is sourced from PubChem (CID 39916893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).