8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C17H15BrN6O2 — CID 70979065

IUPAC8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc([N+](=O)[O-])nc1)CC2C
InChIInChI=1S/C17H15BrN6O2/c1-10-9-22(13-4-6-16(19-8-13)24(25)26)15-7-12(18)3-5-14(15)23-11(2)20-21-17(10)23/h3-8,10H,9H2,1-2H3
InChIKeyLEWPAIHEFVBZCB-UHFFFAOYSA-N
MW415.25 g/mol
LogP3.90
Rot. Bonds2

About 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979065) has the molecular formula C17H15BrN6O2 and a molecular weight of 415.25 g/mol. Its IUPAC name is 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979065
Molecular FormulaC17H15BrN6O2
Molecular Weight415.25 g/mol
Exact Mass414.04
IUPAC Name8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc([N+](=O)[O-])nc1)CC2C
InChIInChI=1S/C17H15BrN6O2/c1-10-9-22(13-4-6-16(19-8-13)24(25)26)15-7-12(18)3-5-14(15)23-11(2)20-21-17(10)23/h3-8,10H,9H2,1-2H3
InChIKeyLEWPAIHEFVBZCB-UHFFFAOYSA-N
XLogP3.90
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979065) is 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc([N+](=O)[O-])nc1)CC2C.
What is the InChIKey of 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is LEWPAIHEFVBZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O2/c1-10-9-22(13-4-6-16(19-8-13)24(25)26)15-7-12(18)3-5-14(15)23-11(2)20-21-17(10)23/h3-8,10H,9H2,1-2H3.
What are the key properties of 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 415.25 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).