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

C18H14BrClN4O — CID 126521724

IUPAC9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)C(=O)C2C
InChIInChI=1S/C18H14BrClN4O/c1-10-17-15-8-3-12(19)9-16(15)23(14-6-4-13(20)5-7-14)18(25)11(2)24(17)22-21-10/h3-9,11H,1-2H3
InChIKeyQQEQIPLQEJSWNW-UHFFFAOYSA-N
MW417.69 g/mol
LogP4.91
Rot. Bonds1

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

9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (PubChem CID 126521724) has the molecular formula C18H14BrClN4O and a molecular weight of 417.69 g/mol. Its IUPAC name is 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
PubChem CID126521724
Molecular FormulaC18H14BrClN4O
Molecular Weight417.69 g/mol
Exact Mass416.00
IUPAC Name9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)C(=O)C2C
InChIInChI=1S/C18H14BrClN4O/c1-10-17-15-8-3-12(19)9-16(15)23(14-6-4-13(20)5-7-14)18(25)11(2)24(17)22-21-10/h3-9,11H,1-2H3
InChIKeyQQEQIPLQEJSWNW-UHFFFAOYSA-N
XLogP4.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.69
LogP ≤ 54.91
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)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The IUPAC name of 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (CID 126521724) is 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is Cc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)C(=O)C2C.
What is the InChIKey of 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The InChIKey is QQEQIPLQEJSWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O/c1-10-17-15-8-3-12(19)9-16(15)23(14-6-4-13(20)5-7-14)18(25)11(2)24(17)22-21-10/h3-9,11H,1-2H3.
What are the key properties of 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one has a molecular weight of 417.69 g/mol, XLogP of 4.91, 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)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126521724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).