5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine

C8H7BrClN5 — CID 79072431

IUPAC5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
SMILESCc1nc(C)n(-c2nc(Cl)ncc2Br)n1
InChIInChI=1S/C8H7BrClN5/c1-4-12-5(2)15(14-4)7-6(9)3-11-8(10)13-7/h3H,1-2H3
InChIKeyJEKPPHHIQRRZAR-UHFFFAOYSA-N
MW288.54 g/mol
LogP2.09
Rot. Bonds1

About 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine

5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine (PubChem CID 79072431) has the molecular formula C8H7BrClN5 and a molecular weight of 288.54 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
PubChem CID79072431
Molecular FormulaC8H7BrClN5
Molecular Weight288.54 g/mol
Exact Mass286.96
IUPAC Name5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
SMILESCc1nc(C)n(-c2nc(Cl)ncc2Br)n1
InChIInChI=1S/C8H7BrClN5/c1-4-12-5(2)15(14-4)7-6(9)3-11-8(10)13-7/h3H,1-2H3
InChIKeyJEKPPHHIQRRZAR-UHFFFAOYSA-N
XLogP2.09
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)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 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine (CID 79072431) is 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine is Cc1nc(C)n(-c2nc(Cl)ncc2Br)n1.
What is the InChIKey of 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is JEKPPHHIQRRZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN5/c1-4-12-5(2)15(14-4)7-6(9)3-11-8(10)13-7/h3H,1-2H3.
What are the key properties of 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine?
5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 288.54 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 79072431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).