7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one

C17H13BrN4O — CID 126564786

IUPAC7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1-c1ccccc1N(c1cccc(Br)c1)C(=O)C2
InChIInChI=1S/C17H13BrN4O/c1-11-17-14-7-2-3-8-15(14)22(13-6-4-5-12(18)9-13)16(23)10-21(17)20-19-11/h2-9H,10H2,1H3
InChIKeyWNEKDQOBQMDQQL-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.69
Rot. Bonds1

About 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one

7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (PubChem CID 126564786) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
PubChem CID126564786
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC Name7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1-c1ccccc1N(c1cccc(Br)c1)C(=O)C2
InChIInChI=1S/C17H13BrN4O/c1-11-17-14-7-2-3-8-15(14)22(13-6-4-5-12(18)9-13)16(23)10-21(17)20-19-11/h2-9H,10H2,1H3
InChIKeyWNEKDQOBQMDQQL-UHFFFAOYSA-N
XLogP3.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10167292, Example 5
CID 126564471
7-[(3-Bromophenyl)methyl]-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
CID 145951928
1-methyl-7-phenyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
CID 126564469
US10167292, Example 22
CID 126563614
(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
CID 126563547
7-methyl-1-phenyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
CID 102174576
7,10-dimethyl-1-phenyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
CID 102174580
7-ethyl-10-methyl-1-phenyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
CID 102174581
7-ethyl-1-phenyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
CID 134833191
9-Bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
CID 126521188
9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
CID 126521724
9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
CID 126563520

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The IUPAC name of 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (CID 126564786) is 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is Cc1nnn2c1-c1ccccc1N(c1cccc(Br)c1)C(=O)C2.
What is the InChIKey of 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The InChIKey is WNEKDQOBQMDQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c1-11-17-14-7-2-3-8-15(14)22(13-6-4-5-12(18)9-13)16(23)10-21(17)20-19-11/h2-9H,10H2,1H3.
What are the key properties of 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one has a molecular weight of 369.22 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 7-(3-bromophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126564786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).