2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide

C4H5BrN4O — CID 63665208

IUPAC2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CBr)Nc1ncn[nH]1
InChIInChI=1S/C4H5BrN4O/c5-1-3(10)8-4-6-2-7-9-4/h2H,1H2,(H2,6,7,8,9,10)
InChIKeyDZTAJKWYFFKHJA-UHFFFAOYSA-N
MW205.01 g/mol
LogP0.14
Rot. Bonds2

About 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide

2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 63665208) has the molecular formula C4H5BrN4O and a molecular weight of 205.01 g/mol. Its IUPAC name is 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID63665208
Molecular FormulaC4H5BrN4O
Molecular Weight205.01 g/mol
Exact Mass203.96
IUPAC Name2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CBr)Nc1ncn[nH]1
InChIInChI=1S/C4H5BrN4O/c5-1-3(10)8-4-6-2-7-9-4/h2H,1H2,(H2,6,7,8,9,10)
InChIKeyDZTAJKWYFFKHJA-UHFFFAOYSA-N
XLogP0.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 63665208) is 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide is O=C(CBr)Nc1ncn[nH]1.
What is the InChIKey of 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is DZTAJKWYFFKHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN4O/c5-1-3(10)8-4-6-2-7-9-4/h2H,1H2,(H2,6,7,8,9,10).
What are the key properties of 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 205.01 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 63665208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).