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

C17H13BrN4 — CID 12562546

IUPAC8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C17H13BrN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
InChIKeyKCEIOBKDDQAYCM-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.69
Rot. Bonds1

About 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 12562546) has the molecular formula C17H13BrN4 and a molecular weight of 353.22 g/mol. Its IUPAC name is 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID12562546
Molecular FormulaC17H13BrN4
Molecular Weight353.22 g/mol
Exact Mass352.03
IUPAC Name8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C17H13BrN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
InChIKeyKCEIOBKDDQAYCM-UHFFFAOYSA-N
XLogP3.69
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Phenazolam
CID 1032830
8-Bromo-1-methyl-6-(2-pyridinyl)-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine
CID 12562545
Flubromazolam
CID 21930924
4'-chloro Deschloroalprazolam
CID 142641556
8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851900
6-(2-fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851835
8-Acetylenyl-1-methyl-6-phenyl-4h-s-triazolo[4,3-a][1,4]benzodiazepine
CID 21930934
(4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 59535580
US20240002393, Example 75
CID 161064112
US20240002393, Example 51
CID 161086577
8-bromo-1-[(dimethylamino)methyl]-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine
CID 12612378
2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethylamine
CID 12612408

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 12562546) is 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is KCEIOBKDDQAYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3.
What are the key properties of 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 353.22 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 12562546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).