5-(1-adamantyl)-1-(3-nitrophenyl)triazole

C18H20N4O2 — CID 2872447

IUPAC5-(1-adamantyl)-1-(3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H20N4O2/c23-22(24)16-3-1-2-15(7-16)21-17(11-19-20-21)18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,11-14H,4-6,8-10H2
InChIKeyFGXXBNPGOGMZAB-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.64
Rot. Bonds3

About 5-(1-adamantyl)-1-(3-nitrophenyl)triazole

5-(1-adamantyl)-1-(3-nitrophenyl)triazole (PubChem CID 2872447) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-(1-adamantyl)-1-(3-nitrophenyl)triazole.

Molecular Properties

Compound Name5-(1-adamantyl)-1-(3-nitrophenyl)triazole
PubChem CID2872447
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name5-(1-adamantyl)-1-(3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H20N4O2/c23-22(24)16-3-1-2-15(7-16)21-17(11-19-20-21)18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,11-14H,4-6,8-10H2
InChIKeyFGXXBNPGOGMZAB-UHFFFAOYSA-N
XLogP3.64
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(1-adamantyl)-1-(3-nitrophenyl)triazole 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 5-(1-adamantyl)-1-(3-nitrophenyl)triazole?
The IUPAC name of 5-(1-adamantyl)-1-(3-nitrophenyl)triazole (CID 2872447) is 5-(1-adamantyl)-1-(3-nitrophenyl)triazole.
What is the SMILES notation for 5-(1-adamantyl)-1-(3-nitrophenyl)triazole?
The canonical SMILES for 5-(1-adamantyl)-1-(3-nitrophenyl)triazole is O=[N+]([O-])c1cccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 5-(1-adamantyl)-1-(3-nitrophenyl)triazole?
The InChIKey is FGXXBNPGOGMZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-22(24)16-3-1-2-15(7-16)21-17(11-19-20-21)18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,11-14H,4-6,8-10H2.
What are the key properties of 5-(1-adamantyl)-1-(3-nitrophenyl)triazole?
5-(1-adamantyl)-1-(3-nitrophenyl)triazole has a molecular weight of 324.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-1-(3-nitrophenyl)triazole is sourced from PubChem (CID 2872447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).