2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C12H12BrN7 — CID 90025485

IUPAC2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(/C=C/c3nc(Br)nn3C)nc2n1
InChIInChI=1S/C12H12BrN7/c1-7-6-8(2)20-12(14-7)15-9(17-20)4-5-10-16-11(13)18-19(10)3/h4-6H,1-3H3/b5-4+
InChIKeyCXZDMXCGKANPSE-SNAWJCMRSA-N
MW334.18 g/mol
LogP1.80
Rot. Bonds2

About 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 90025485) has the molecular formula C12H12BrN7 and a molecular weight of 334.18 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID90025485
Molecular FormulaC12H12BrN7
Molecular Weight334.18 g/mol
Exact Mass333.03
IUPAC Name2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(/C=C/c3nc(Br)nn3C)nc2n1
InChIInChI=1S/C12H12BrN7/c1-7-6-8(2)20-12(14-7)15-9(17-20)4-5-10-16-11(13)18-19(10)3/h4-6H,1-3H3/b5-4+
InChIKeyCXZDMXCGKANPSE-SNAWJCMRSA-N
XLogP1.80
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 90025485) is 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(/C=C/c3nc(Br)nn3C)nc2n1.
What is the InChIKey of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CXZDMXCGKANPSE-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12BrN7/c1-7-6-8(2)20-12(14-7)15-9(17-20)4-5-10-16-11(13)18-19(10)3/h4-6H,1-3H3/b5-4+.
What are the key properties of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 334.18 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90025485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).