1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C16H11BrN4 — CID 12562522

IUPAC1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESBrc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C16H11BrN4/c17-16-20-19-14-10-18-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)21(14)16/h1-9H,10H2
InChIKeyLMBBKKPWAXMKIE-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.38
Rot. Bonds1

About 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 12562522) has the molecular formula C16H11BrN4 and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID12562522
Molecular FormulaC16H11BrN4
Molecular Weight339.20 g/mol
Exact Mass338.02
IUPAC Name1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESBrc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C16H11BrN4/c17-16-20-19-14-10-18-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)21(14)16/h1-9H,10H2
InChIKeyLMBBKKPWAXMKIE-UHFFFAOYSA-N
XLogP3.38
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 12562522) is 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Brc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2.
What is the InChIKey of 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is LMBBKKPWAXMKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4/c17-16-20-19-14-10-18-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)21(14)16/h1-9H,10H2.
What are the key properties of 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 339.20 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 12562522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).