(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone

C10H13BrN4O — CID 80677575

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C10H13BrN4O/c11-6-3-7-1-2-8(4-6)15(7)10(16)9-5-12-14-13-9/h5-8H,1-4H2,(H,12,13,14)
InChIKeySFYYKPIFBBKLBK-UHFFFAOYSA-N
MW285.15 g/mol
LogP1.34
Rot. Bonds1

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone (PubChem CID 80677575) has the molecular formula C10H13BrN4O and a molecular weight of 285.15 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone
PubChem CID80677575
Molecular FormulaC10H13BrN4O
Molecular Weight285.15 g/mol
Exact Mass284.03
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C10H13BrN4O/c11-6-3-7-1-2-8(4-6)15(7)10(16)9-5-12-14-13-9/h5-8H,1-4H2,(H,12,13,14)
InChIKeySFYYKPIFBBKLBK-UHFFFAOYSA-N
XLogP1.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 51.34
H-Bond Donors ≤ 51
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 (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone (CID 80677575) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1C2CCC1CC(Br)C2.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is SFYYKPIFBBKLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O/c11-6-3-7-1-2-8(4-6)15(7)10(16)9-5-12-14-13-9/h5-8H,1-4H2,(H,12,13,14).
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 285.15 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 80677575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).