1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole

C10H14BrN3 — CID 130566555

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole
SMILESBrCc1cnnn1C1CC2CCC1C2
InChIInChI=1S/C10H14BrN3/c11-5-9-6-12-13-14(9)10-4-7-1-2-8(10)3-7/h6-8,10H,1-5H2
InChIKeyCMIOSWDMQMNXPH-UHFFFAOYSA-N
MW256.15 g/mol
LogP2.53
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole

1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole (PubChem CID 130566555) has the molecular formula C10H14BrN3 and a molecular weight of 256.15 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole
PubChem CID130566555
Molecular FormulaC10H14BrN3
Molecular Weight256.15 g/mol
Exact Mass255.04
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole
SMILESBrCc1cnnn1C1CC2CCC1C2
InChIInChI=1S/C10H14BrN3/c11-5-9-6-12-13-14(9)10-4-7-1-2-8(10)3-7/h6-8,10H,1-5H2
InChIKeyCMIOSWDMQMNXPH-UHFFFAOYSA-N
XLogP2.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 52.53
H-Bond Donors ≤ 50
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 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole (CID 130566555) is 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole is BrCc1cnnn1C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole?
The InChIKey is CMIOSWDMQMNXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3/c11-5-9-6-12-13-14(9)10-4-7-1-2-8(10)3-7/h6-8,10H,1-5H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole?
1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole has a molecular weight of 256.15 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)triazole is sourced from PubChem (CID 130566555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).