9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine

C18H16BrClN4 — CID 126563537

IUPAC9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2C
InChIInChI=1S/C18H16BrClN4/c1-11-10-23(15-6-4-14(20)5-7-15)17-9-13(19)3-8-16(17)18-12(2)21-22-24(11)18/h3-9,11H,10H2,1-2H3
InChIKeyBBLAZXAAUZMLJG-UHFFFAOYSA-N
MW403.71 g/mol
LogP5.38
Rot. Bonds1

About 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine

9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (PubChem CID 126563537) has the molecular formula C18H16BrClN4 and a molecular weight of 403.71 g/mol. Its IUPAC name is 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.

Molecular Properties

Compound Name9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
PubChem CID126563537
Molecular FormulaC18H16BrClN4
Molecular Weight403.71 g/mol
Exact Mass402.02
IUPAC Name9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2C
InChIInChI=1S/C18H16BrClN4/c1-11-10-23(15-6-4-14(20)5-7-15)17-9-13(19)3-8-16(17)18-12(2)21-22-24(11)18/h3-9,11H,10H2,1-2H3
InChIKeyBBLAZXAAUZMLJG-UHFFFAOYSA-N
XLogP5.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.71
LogP ≤ 55.38
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-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The IUPAC name of 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (CID 126563537) is 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.
What is the SMILES notation for 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The canonical SMILES for 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is Cc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2C.
What is the InChIKey of 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The InChIKey is BBLAZXAAUZMLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4/c1-11-10-23(15-6-4-14(20)5-7-15)17-9-13(19)3-8-16(17)18-12(2)21-22-24(11)18/h3-9,11H,10H2,1-2H3.
What are the key properties of 9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
9-bromo-7-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine has a molecular weight of 403.71 g/mol, XLogP of 5.38, 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-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is sourced from PubChem (CID 126563537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).