7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine

C17H17BrN4 — CID 126563588

IUPAC7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCC1=C2c3ccccc3N(c3cccc(Br)c3)CCN2NN1
InChIInChI=1S/C17H17BrN4/c1-12-17-15-7-2-3-8-16(15)21(9-10-22(17)20-19-12)14-6-4-5-13(18)11-14/h2-8,11,19-20H,9-10H2,1H3
InChIKeyVIIGYHHPXWUMQU-UHFFFAOYSA-N
MW357.26 g/mol
LogP3.61
Rot. Bonds1

About 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine

7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine (PubChem CID 126563588) has the molecular formula C17H17BrN4 and a molecular weight of 357.26 g/mol. Its IUPAC name is 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine.

Molecular Properties

Compound Name7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine
PubChem CID126563588
Molecular FormulaC17H17BrN4
Molecular Weight357.26 g/mol
Exact Mass356.06
IUPAC Name7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine
SMILESCC1=C2c3ccccc3N(c3cccc(Br)c3)CCN2NN1
InChIInChI=1S/C17H17BrN4/c1-12-17-15-7-2-3-8-16(15)21(9-10-22(17)20-19-12)14-6-4-5-13(18)11-14/h2-8,11,19-20H,9-10H2,1H3
InChIKeyVIIGYHHPXWUMQU-UHFFFAOYSA-N
XLogP3.61
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine?
The IUPAC name of 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine (CID 126563588) is 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine.
What is the SMILES notation for 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine?
The canonical SMILES for 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine is CC1=C2c3ccccc3N(c3cccc(Br)c3)CCN2NN1.
What is the InChIKey of 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine?
The InChIKey is VIIGYHHPXWUMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4/c1-12-17-15-7-2-3-8-16(15)21(9-10-22(17)20-19-12)14-6-4-5-13(18)11-14/h2-8,11,19-20H,9-10H2,1H3.
What are the key properties of 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine?
7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine has a molecular weight of 357.26 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine is sourced from PubChem (CID 126563588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).