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

C7H6Br2N4O — CID 164655669

IUPAC2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1nc(Br)nc1Br
InChIInChI=1S/C7H6Br2N4O/c1-2-3-10-5(14)4-13-7(9)11-6(8)12-13/h1H,3-4H2,(H,10,14)
InChIKeyJFXTXELNVSQRQU-UHFFFAOYSA-N
MW321.96 g/mol
LogP0.55
Rot. Bonds3

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

2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide (PubChem CID 164655669) has the molecular formula C7H6Br2N4O and a molecular weight of 321.96 g/mol. Its IUPAC name is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
PubChem CID164655669
Molecular FormulaC7H6Br2N4O
Molecular Weight321.96 g/mol
Exact Mass319.89
IUPAC Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1nc(Br)nc1Br
InChIInChI=1S/C7H6Br2N4O/c1-2-3-10-5(14)4-13-7(9)11-6(8)12-13/h1H,3-4H2,(H,10,14)
InChIKeyJFXTXELNVSQRQU-UHFFFAOYSA-N
XLogP0.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.96
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide (CID 164655669) is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cn1nc(Br)nc1Br.
What is the InChIKey of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
The InChIKey is JFXTXELNVSQRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2N4O/c1-2-3-10-5(14)4-13-7(9)11-6(8)12-13/h1H,3-4H2,(H,10,14).
What are the key properties of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide has a molecular weight of 321.96 g/mol, XLogP of 0.55, 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-prop-2-ynylacetamide is sourced from PubChem (CID 164655669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).