1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine

C12H16N6O2 — CID 103183039

IUPAC1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2ncc(C)c([N+](=O)[O-])c2C)nn1
InChIInChI=1S/C12H16N6O2/c1-8-4-14-11(9(2)12(8)18(19)20)7-17-6-10(5-13-3)15-16-17/h4,6,13H,5,7H2,1-3H3
InChIKeyRFMDLDSXVNOQPV-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.97
Rot. Bonds5

About 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine

1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine (PubChem CID 103183039) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine
PubChem CID103183039
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2ncc(C)c([N+](=O)[O-])c2C)nn1
InChIInChI=1S/C12H16N6O2/c1-8-4-14-11(9(2)12(8)18(19)20)7-17-6-10(5-13-3)15-16-17/h4,6,13H,5,7H2,1-3H3
InChIKeyRFMDLDSXVNOQPV-UHFFFAOYSA-N
XLogP0.97
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.97
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'}

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Related Compounds

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine
CID 103183871
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 103186488
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 103186358
N-[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66192341
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
CID 103186054
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 103186282
1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193858
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine
CID 103185169

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine (CID 103183039) is 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine is CNCc1cn(Cc2ncc(C)c([N+](=O)[O-])c2C)nn1.
What is the InChIKey of 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine?
The InChIKey is RFMDLDSXVNOQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-8-4-14-11(9(2)12(8)18(19)20)7-17-6-10(5-13-3)15-16-17/h4,6,13H,5,7H2,1-3H3.
What are the key properties of 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine?
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine has a molecular weight of 276.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 103183039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).