3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone

C17H20N6O3 — CID 119637985

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC3CCC(C2)N3)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N6O3/c1-11-16(17(24)21-8-7-12-5-6-13(10-21)18-12)19-20-22(11)14-3-2-4-15(9-14)23(25)26/h2-4,9,12-13,18H,5-8,10H2,1H3
InChIKeyDNNRYBBPCWOWMI-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.45
Rot. Bonds3

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone (PubChem CID 119637985) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
PubChem CID119637985
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC3CCC(C2)N3)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N6O3/c1-11-16(17(24)21-8-7-12-5-6-13(10-21)18-12)19-20-22(11)14-3-2-4-15(9-14)23(25)26/h2-4,9,12-13,18H,5-8,10H2,1H3
InChIKeyDNNRYBBPCWOWMI-UHFFFAOYSA-N
XLogP1.45
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
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'}

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119397603
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119458149
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55607637
6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122114139
[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119436670
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 55890576
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 31858108
N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
CID 55515638
4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216974
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone (CID 119637985) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone is Cc1c(C(=O)N2CCC3CCC(C2)N3)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The InChIKey is DNNRYBBPCWOWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-11-16(17(24)21-8-7-12-5-6-13(10-21)18-12)19-20-22(11)14-3-2-4-15(9-14)23(25)26/h2-4,9,12-13,18H,5-8,10H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone has a molecular weight of 356.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 119637985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).