N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine

C9H11N5O2 — CID 118054894

IUPACN,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
SMILESCN(C)Cc1nnc2ccc([N+](=O)[O-])cn12
InChIInChI=1S/C9H11N5O2/c1-12(2)6-9-11-10-8-4-3-7(14(15)16)5-13(8)9/h3-5H,6H2,1-2H3
InChIKeyZDNGJYLOAKLOCN-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.70
Rot. Bonds3

About N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine

N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine (PubChem CID 118054894) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
PubChem CID118054894
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC NameN,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
SMILESCN(C)Cc1nnc2ccc([N+](=O)[O-])cn12
InChIInChI=1S/C9H11N5O2/c1-12(2)6-9-11-10-8-4-3-7(14(15)16)5-13(8)9/h3-5H,6H2,1-2H3
InChIKeyZDNGJYLOAKLOCN-UHFFFAOYSA-N
XLogP0.70
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine?
The IUPAC name of N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine (CID 118054894) is N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine.
What is the SMILES notation for N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine?
The canonical SMILES for N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine is CN(C)Cc1nnc2ccc([N+](=O)[O-])cn12.
What is the InChIKey of N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine?
The InChIKey is ZDNGJYLOAKLOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-12(2)6-9-11-10-8-4-3-7(14(15)16)5-13(8)9/h3-5H,6H2,1-2H3.
What are the key properties of N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine?
N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine has a molecular weight of 221.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine is sourced from PubChem (CID 118054894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).