3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine

C10H5BrClN5 — CID 90389706

IUPAC3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine
SMILESClc1ncc2nnn(-c3ccc(Br)cc3)c2n1
InChIInChI=1S/C10H5BrClN5/c11-6-1-3-7(4-2-6)17-9-8(15-16-17)5-13-10(12)14-9/h1-5H
InChIKeyJZZNGNCYHILCCO-UHFFFAOYSA-N
MW310.54 g/mol
LogP2.63
Rot. Bonds1

About 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine

3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine (PubChem CID 90389706) has the molecular formula C10H5BrClN5 and a molecular weight of 310.54 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine
PubChem CID90389706
Molecular FormulaC10H5BrClN5
Molecular Weight310.54 g/mol
Exact Mass308.94
IUPAC Name3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine
SMILESClc1ncc2nnn(-c3ccc(Br)cc3)c2n1
InChIInChI=1S/C10H5BrClN5/c11-6-1-3-7(4-2-6)17-9-8(15-16-17)5-13-10(12)14-9/h1-5H
InChIKeyJZZNGNCYHILCCO-UHFFFAOYSA-N
XLogP2.63
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.54
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine (CID 90389706) is 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine is Clc1ncc2nnn(-c3ccc(Br)cc3)c2n1.
What is the InChIKey of 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine?
The InChIKey is JZZNGNCYHILCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClN5/c11-6-1-3-7(4-2-6)17-9-8(15-16-17)5-13-10(12)14-9/h1-5H.
What are the key properties of 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine?
3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine has a molecular weight of 310.54 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 90389706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).