2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

C12H12BrN7 — CID 90018333

IUPAC2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1cnc(C)n2nc(/C=C/c3nc(Br)nn3C)nc12
InChIInChI=1S/C12H12BrN7/c1-7-6-14-8(2)20-11(7)15-9(17-20)4-5-10-16-12(13)18-19(10)3/h4-6H,1-3H3/b5-4+
InChIKeyUMBVXZJLHYUGLT-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]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 90018333) 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]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID90018333
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]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1cnc(C)n2nc(/C=C/c3nc(Br)nn3C)nc12
InChIInChI=1S/C12H12BrN7/c1-7-6-14-8(2)20-11(7)15-9(17-20)4-5-10-16-12(13)18-19(10)3/h4-6H,1-3H3/b5-4+
InChIKeyUMBVXZJLHYUGLT-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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Related Compounds

1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 94753
5-Ethyl-8-methyl-2-(2-(1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)ethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 72705092
8-Ethyl-5-Methyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)ethyl]-[1,2,4]triazolo[1,5-C]pyrimidine
CID 72705844
Pyrimidine, 4,6-bis(1H-pyrazol-1-yl)-
CID 3087487
5,8-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-vinyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 90018218
N-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219754
1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24864305
2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165414956
2-[2-(2-Cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165415038
5,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165415044
8-Bromo-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165415148
5-Methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165415181

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (CID 90018333) is 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is Cc1cnc(C)n2nc(/C=C/c3nc(Br)nn3C)nc12.
What is the InChIKey of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is UMBVXZJLHYUGLT-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12BrN7/c1-7-6-14-8(2)20-11(7)15-9(17-20)4-5-10-16-12(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]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]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]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 90018333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).