N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide

C17H19N5O3 — CID 110455355

IUPACN-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nc2c([N+](=O)[O-])cccn2n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19N5O3/c23-15(17-7-10-4-11(8-17)6-12(5-10)9-17)19-16-18-14-13(22(24)25)2-1-3-21(14)20-16/h1-3,10-12H,4-9H2,(H,19,20,23)
InChIKeyWJELVFKQURWZDC-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.79
Rot. Bonds3

About N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide

N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide (PubChem CID 110455355) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide
PubChem CID110455355
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nc2c([N+](=O)[O-])cccn2n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19N5O3/c23-15(17-7-10-4-11(8-17)6-12(5-10)9-17)19-16-18-14-13(22(24)25)2-1-3-21(14)20-16/h1-3,10-12H,4-9H2,(H,19,20,23)
InChIKeyWJELVFKQURWZDC-UHFFFAOYSA-N
XLogP2.79
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
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'}

Analyze N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide?
The IUPAC name of N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide (CID 110455355) is N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide is O=C(Nc1nc2c([N+](=O)[O-])cccn2n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide?
The InChIKey is WJELVFKQURWZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-15(17-7-10-4-11(8-17)6-12(5-10)9-17)19-16-18-14-13(22(24)25)2-1-3-21(14)20-16/h1-3,10-12H,4-9H2,(H,19,20,23).
What are the key properties of N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide?
N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 110455355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).