6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine

C6H5BrN4 — CID 74889140

IUPAC6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1nnc2ncc(Br)cn12
InChIInChI=1S/C6H5BrN4/c1-4-9-10-6-8-2-5(7)3-11(4)6/h2-3H,1H3
InChIKeyIDUOFFYKXUXWJM-UHFFFAOYSA-N
MW213.04 g/mol
LogP1.20
Rot. Bonds

About 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine

6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 74889140) has the molecular formula C6H5BrN4 and a molecular weight of 213.04 g/mol. Its IUPAC name is 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID74889140
Molecular FormulaC6H5BrN4
Molecular Weight213.04 g/mol
Exact Mass211.97
IUPAC Name6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1nnc2ncc(Br)cn12
InChIInChI=1S/C6H5BrN4/c1-4-9-10-6-8-2-5(7)3-11(4)6/h2-3H,1H3
InChIKeyIDUOFFYKXUXWJM-UHFFFAOYSA-N
XLogP1.20
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.04
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 74889140) is 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine is Cc1nnc2ncc(Br)cn12.
What is the InChIKey of 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is IDUOFFYKXUXWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4/c1-4-9-10-6-8-2-5(7)3-11(4)6/h2-3H,1H3.
What are the key properties of 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 213.04 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 74889140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).