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

C17H16N6O2 — CID 70980014

IUPAC1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccccc1N(c1ccc([N+](=O)[O-])nc1)CC2C
InChIInChI=1S/C17H16N6O2/c1-11-10-21(13-7-8-16(18-9-13)23(24)25)14-5-3-4-6-15(14)22-12(2)19-20-17(11)22/h3-9,11H,10H2,1-2H3
InChIKeyIFVNJEMXGFMESA-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.13
Rot. Bonds2

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

1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70980014) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70980014
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccccc1N(c1ccc([N+](=O)[O-])nc1)CC2C
InChIInChI=1S/C17H16N6O2/c1-11-10-21(13-7-8-16(18-9-13)23(24)25)14-5-3-4-6-15(14)22-12(2)19-20-17(11)22/h3-9,11H,10H2,1-2H3
InChIKeyIFVNJEMXGFMESA-UHFFFAOYSA-N
XLogP3.13
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.13
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 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 1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70980014) is 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 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 1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccccc1N(c1ccc([N+](=O)[O-])nc1)CC2C.
What is the InChIKey of 1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is IFVNJEMXGFMESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-11-10-21(13-7-8-16(18-9-13)23(24)25)14-5-3-4-6-15(14)22-12(2)19-20-17(11)22/h3-9,11H,10H2,1-2H3.
What are the key properties of 1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
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 336.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 70980014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).