9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one

C17H12BrClN4O — CID 126563520

IUPAC9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C17H12BrClN4O/c1-10-17-14-7-2-11(18)8-15(14)23(13-5-3-12(19)4-6-13)16(24)9-22(17)21-20-10/h2-8H,9H2,1H3
InChIKeyCJBYAXPGIJICOI-UHFFFAOYSA-N
MW403.67 g/mol
LogP4.35
Rot. Bonds1

About 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one

9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (PubChem CID 126563520) has the molecular formula C17H12BrClN4O and a molecular weight of 403.67 g/mol. Its IUPAC name is 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
PubChem CID126563520
Molecular FormulaC17H12BrClN4O
Molecular Weight403.67 g/mol
Exact Mass401.99
IUPAC Name9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C17H12BrClN4O/c1-10-17-14-7-2-11(18)8-15(14)23(13-5-3-12(19)4-6-13)16(24)9-22(17)21-20-10/h2-8H,9H2,1H3
InChIKeyCJBYAXPGIJICOI-UHFFFAOYSA-N
XLogP4.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The IUPAC name of 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (CID 126563520) is 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is Cc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)C(=O)C2.
What is the InChIKey of 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The InChIKey is CJBYAXPGIJICOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN4O/c1-10-17-14-7-2-11(18)8-15(14)23(13-5-3-12(19)4-6-13)16(24)9-22(17)21-20-10/h2-8H,9H2,1H3.
What are the key properties of 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one has a molecular weight of 403.67 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-(4-chlorophenyl)-1-methyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126563520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).