9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

C18H17BrN4 — CID 51360878

IUPAC9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCc1ccc(CN2Cc3ccc(Br)cc3-n3nncc3C2)cc1
InChIInChI=1S/C18H17BrN4/c1-13-2-4-14(5-3-13)10-22-11-15-6-7-16(19)8-18(15)23-17(12-22)9-20-21-23/h2-9H,10-12H2,1H3
InChIKeyKZQPQIUUYYAKDO-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.85
Rot. Bonds2

About 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360878) has the molecular formula C18H17BrN4 and a molecular weight of 369.27 g/mol. Its IUPAC name is 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360878
Molecular FormulaC18H17BrN4
Molecular Weight369.27 g/mol
Exact Mass368.06
IUPAC Name9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCc1ccc(CN2Cc3ccc(Br)cc3-n3nncc3C2)cc1
InChIInChI=1S/C18H17BrN4/c1-13-2-4-14(5-3-13)10-22-11-15-6-7-16(19)8-18(15)23-17(12-22)9-20-21-23/h2-9H,10-12H2,1H3
InChIKeyKZQPQIUUYYAKDO-UHFFFAOYSA-N
XLogP3.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(3-Bromophenyl)methyl]-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepine
CID 145951928
5,6-Dimethyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
CID 44825492
5-Methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
CID 44825914
5-(Cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
CID 44825496
4-((4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepin-5(6H)-yl)methyl)benzonitrile
CID 46902426
5-(biphenyl-4-ylmethyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 46902428
5-(2-fluorobenzyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 46902433
9-bromo-N-phenethyl-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine-5(6H)-carbothioamide
CID 51360872
8-bromo-5-(cyclohexylmethyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 51360876
5-(4-fluorophenyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 51360906
5-isobutyl-8-phenyl-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 51360932
US10167292, Example 22
CID 126563614

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 51360878) is 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is Cc1ccc(CN2Cc3ccc(Br)cc3-n3nncc3C2)cc1.
What is the InChIKey of 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is KZQPQIUUYYAKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4/c1-13-2-4-14(5-3-13)10-22-11-15-6-7-16(19)8-18(15)23-17(12-22)9-20-21-23/h2-9H,10-12H2,1H3.
What are the key properties of 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 369.27 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-[(4-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).