7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C8H9BrN4 — CID 57116245

IUPAC7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC(Br)c1ccnc2ncnn12
InChIInChI=1S/C8H9BrN4/c1-2-6(9)7-3-4-10-8-11-5-12-13(7)8/h3-6H,2H2,1H3
InChIKeyHEDPKEQIIQEHQS-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.97
Rot. Bonds2

About 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 57116245) has the molecular formula C8H9BrN4 and a molecular weight of 241.09 g/mol. Its IUPAC name is 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID57116245
Molecular FormulaC8H9BrN4
Molecular Weight241.09 g/mol
Exact Mass240.00
IUPAC Name7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC(Br)c1ccnc2ncnn12
InChIInChI=1S/C8H9BrN4/c1-2-6(9)7-3-4-10-8-11-5-12-13(7)8/h3-6H,2H2,1H3
InChIKeyHEDPKEQIIQEHQS-UHFFFAOYSA-N
XLogP1.97
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 57116245) is 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCC(Br)c1ccnc2ncnn12.
What is the InChIKey of 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HEDPKEQIIQEHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4/c1-2-6(9)7-3-4-10-8-11-5-12-13(7)8/h3-6H,2H2,1H3.
What are the key properties of 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 241.09 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromopropyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 57116245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).