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

C5H7BrN4O — CID 82110523

IUPAC2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(Br)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C5H7BrN4O/c1-3(6)4(11)9-5-7-2-8-10-5/h2-3H,1H3,(H2,7,8,9,10,11)
InChIKeySOYGMWMTQLEIHJ-UHFFFAOYSA-N
MW219.04 g/mol
LogP0.53
Rot. Bonds2

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

2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 82110523) has the molecular formula C5H7BrN4O and a molecular weight of 219.04 g/mol. Its IUPAC name is 2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID82110523
Molecular FormulaC5H7BrN4O
Molecular Weight219.04 g/mol
Exact Mass217.98
IUPAC Name2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(Br)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C5H7BrN4O/c1-3(6)4(11)9-5-7-2-8-10-5/h2-3H,1H3,(H2,7,8,9,10,11)
InChIKeySOYGMWMTQLEIHJ-UHFFFAOYSA-N
XLogP0.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 50.53
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)propanamide?
The IUPAC name of 2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 82110523) is 2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide is CC(Br)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is SOYGMWMTQLEIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN4O/c1-3(6)4(11)9-5-7-2-8-10-5/h2-3H,1H3,(H2,7,8,9,10,11).
What are the key properties of 2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide?
2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 219.04 g/mol, XLogP of 0.53, 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)propanamide is sourced from PubChem (CID 82110523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).