2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide

C12H15BrN6O — CID 106227521

IUPAC2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide
SMILESCCC(N)c1cn(CC(=O)Nc2ccc(Br)cn2)nn1
InChIInChI=1S/C12H15BrN6O/c1-2-9(14)10-6-19(18-17-10)7-12(20)16-11-4-3-8(13)5-15-11/h3-6,9H,2,7,14H2,1H3,(H,15,16,20)
InChIKeyVQJDNJDZCMISAZ-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.48
Rot. Bonds5

About 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide

2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide (PubChem CID 106227521) has the molecular formula C12H15BrN6O and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide
PubChem CID106227521
Molecular FormulaC12H15BrN6O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide
SMILESCCC(N)c1cn(CC(=O)Nc2ccc(Br)cn2)nn1
InChIInChI=1S/C12H15BrN6O/c1-2-9(14)10-6-19(18-17-10)7-12(20)16-11-4-3-8(13)5-15-11/h3-6,9H,2,7,14H2,1H3,(H,15,16,20)
InChIKeyVQJDNJDZCMISAZ-UHFFFAOYSA-N
XLogP1.48
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide?
The IUPAC name of 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide (CID 106227521) is 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide?
The canonical SMILES for 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide is CCC(N)c1cn(CC(=O)Nc2ccc(Br)cn2)nn1.
What is the InChIKey of 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide?
The InChIKey is VQJDNJDZCMISAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O/c1-2-9(14)10-6-19(18-17-10)7-12(20)16-11-4-3-8(13)5-15-11/h3-6,9H,2,7,14H2,1H3,(H,15,16,20).
What are the key properties of 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide?
2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide has a molecular weight of 339.20 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide is sourced from PubChem (CID 106227521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).