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

C17H14BrClN4 — CID 126521188

IUPAC9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H14BrClN4/c1-11-17-15-7-2-12(18)10-16(15)22(8-9-23(17)21-20-11)14-5-3-13(19)4-6-14/h2-7,10H,8-9H2,1H3
InChIKeyTWJDDKWAKWEIQQ-UHFFFAOYSA-N
MW389.68 g/mol
LogP4.82
Rot. Bonds1

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

9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (PubChem CID 126521188) has the molecular formula C17H14BrClN4 and a molecular weight of 389.68 g/mol. Its IUPAC name is 9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.

Molecular Properties

Compound Name9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
PubChem CID126521188
Molecular FormulaC17H14BrClN4
Molecular Weight389.68 g/mol
Exact Mass388.01
IUPAC Name9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H14BrClN4/c1-11-17-15-7-2-12(18)10-16(15)22(8-9-23(17)21-20-11)14-5-3-13(19)4-6-14/h2-7,10H,8-9H2,1H3
InChIKeyTWJDDKWAKWEIQQ-UHFFFAOYSA-N
XLogP4.82
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.68
LogP ≤ 54.82
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-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The IUPAC name of 9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine (CID 126521188) is 9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine.
What is the SMILES notation for 9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The canonical SMILES for 9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is Cc1nnn2c1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2.
What is the InChIKey of 9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
The InChIKey is TWJDDKWAKWEIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4/c1-11-17-15-7-2-12(18)10-16(15)22(8-9-23(17)21-20-11)14-5-3-13(19)4-6-14/h2-7,10H,8-9H2,1H3.
What are the key properties of 9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine?
9-bromo-7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine has a molecular weight of 389.68 g/mol, XLogP of 4.82, 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-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine is sourced from PubChem (CID 126521188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).