2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C13H11BrN6 — CID 90025878

IUPAC2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(/C=C/c3cncc(Br)n3)nc2n1
InChIInChI=1S/C13H11BrN6/c1-8-5-9(2)20-13(16-8)18-12(19-20)4-3-10-6-15-7-11(14)17-10/h3-7H,1-2H3/b4-3+
InChIKeyTXXBKFCCNMUNKQ-ONEGZZNKSA-N
MW331.18 g/mol
LogP2.46
Rot. Bonds2

About 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 90025878) has the molecular formula C13H11BrN6 and a molecular weight of 331.18 g/mol. Its IUPAC name is 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID90025878
Molecular FormulaC13H11BrN6
Molecular Weight331.18 g/mol
Exact Mass330.02
IUPAC Name2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(/C=C/c3cncc(Br)n3)nc2n1
InChIInChI=1S/C13H11BrN6/c1-8-5-9(2)20-13(16-8)18-12(19-20)4-3-10-6-15-7-11(14)17-10/h3-7H,1-2H3/b4-3+
InChIKeyTXXBKFCCNMUNKQ-ONEGZZNKSA-N
XLogP2.46
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 854932
2-[(E)-3-ethylperoxyprop-1-enyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 88544612
5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915233
1-[2-[(E)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethenyl]-4-phenylimidazol-1-yl]propan-2-ol
CID 66636009
N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)formamide
CID 124896200
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanamine;dihydrochloride
CID 146050004
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanamine
CID 82468858
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid
CID 20855075
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
2-bromo-6-methylpyrazine;ethane
CID 168939100
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815
(4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol
CID 125420364

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 90025878) is 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(/C=C/c3cncc(Br)n3)nc2n1.
What is the InChIKey of 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is TXXBKFCCNMUNKQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11BrN6/c1-8-5-9(2)20-13(16-8)18-12(19-20)4-3-10-6-15-7-11(14)17-10/h3-7H,1-2H3/b4-3+.
What are the key properties of 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 331.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(6-bromopyrazin-2-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90025878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).