8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C12H13BrN4 — CID 70978879

IUPAC8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1NCC2C
InChIInChI=1S/C12H13BrN4/c1-7-6-14-10-5-9(13)3-4-11(10)17-8(2)15-16-12(7)17/h3-5,7,14H,6H2,1-2H3
InChIKeyKAIAYLWUBQDWMS-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.87
Rot. Bonds

About 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 70978879) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID70978879
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1NCC2C
InChIInChI=1S/C12H13BrN4/c1-7-6-14-10-5-9(13)3-4-11(10)17-8(2)15-16-12(7)17/h3-5,7,14H,6H2,1-2H3
InChIKeyKAIAYLWUBQDWMS-UHFFFAOYSA-N
XLogP2.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 70978879) is 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(Br)cc1NCC2C.
What is the InChIKey of 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is KAIAYLWUBQDWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c1-7-6-14-10-5-9(13)3-4-11(10)17-8(2)15-16-12(7)17/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 293.17 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 70978879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).